General Information of the Compound
Compound ID
CP0498816
Compound Name
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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Structure
Formula
C203H332N64O52S
Molecular Weight
4533.352
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
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InChI
InChI=1S/C203H332N64O52S/c1-18-109(12)162(263-157(281)99-231-170(290)146(94-154(214)278)255-193(313)149(100-268)260-168(288)124(211)93-119-97-225-103-232-119)198(318)258-145(88-114-40-20-19-21-41-114)191(311)267-163(113(16)271)199(319)259-148(96-158(282)283)190(310)262-151(102-270)194(314)254-144(92-118-59-67-123(275)68-60-118)188(308)261-150(101-269)192(312)244-134(51-38-83-228-202(221)222)180(300)252-142(90-116-55-63-121(273)64-56-116)186(306)243-132(49-36-81-226-200(217)218)176(296)238-127(44-24-31-76-206)173(293)246-137(70-72-153(213)277)182(302)247-138(73-85-320-17)171(291)234-112(15)167(287)264-159(106(6)7)195(315)248-130(47-27-34-79-209)175(295)239-129(46-26-33-78-208)177(297)253-143(91-117-57-65-122(274)66-58-117)187(307)250-140(87-105(4)5)184(304)235-110(13)165(285)233-111(14)166(286)265-160(107(8)9)197(317)257-139(86-104(2)3)169(289)230-98-156(280)236-126(43-23-30-75-205)172(292)240-133(50-37-82-227-201(219)220)179(299)251-141(89-115-53-61-120(272)62-54-115)185(305)242-128(45-25-32-77-207)174(294)245-136(69-71-152(212)276)181(301)241-135(52-39-84-229-203(223)224)183(303)266-161(108(10)11)196(316)249-131(48-28-35-80-210)178(298)256-147(95-155(215)279)189(309)237-125(164(216)284)42-22-29-74-204/h19-21,40-41,53-68,97,103-113,124-151,159-163,268-275H,18,22-39,42-52,69-96,98-102,204-211H2,1-17H3,(H2,212,276)(H2,213,277)(H2,214,278)(H2,215,279)(H2,216,284)(H,225,232)(H,230,289)(H,231,290)(H,233,285)(H,234,291)(H,235,304)(H,236,280)(H,237,309)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,305)(H,243,306)(H,244,312)(H,245,294)(H,246,293)(H,247,302)(H,248,315)(H,249,316)(H,250,307)(H,251,299)(H,252,300)(H,253,297)(H,254,314)(H,255,313)(H,256,298)(H,257,317)(H,258,318)(H,259,319)(H,260,288)(H,261,308)(H,262,310)(H,263,281)(H,264,287)(H,265,286)(H,266,303)(H,267,311)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t109-,110-,111-,112-,113+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,159-,160-,161-,162-,163-/m0/s1
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InChIKey
LTUGWGOWHDGIIG-XXFCQBPRSA-N
Physicochemical Property
logP
-20.00952
Rotatable Bonds
159
Heavy Atom Count
320
Polar Areas
1975.73
Hydrogen Bond Donor Count
72
Hydrogen Bond Acceptor Count
65
Complexity
320

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 91935849
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03491, Pituitary adenylate cyclase-activating polypeptide type I receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 52.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 9.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS