General Information of the Compound
Compound ID
CP0003835
Compound Name
(3S)-3-[[(2S,3R)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C176H262N44O41
Molecular Weight
3650.299
Canonical SMILES
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C(C)C)C(=O)N1C2CCCCC2CC1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
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InChI
InChI=1S/C176H262N44O41/c1-88(2)65-119(197-136(228)83-190-148(234)96(17)194-155(241)120(66-89(3)4)203-153(239)116(53-39-63-186-175(182)260)199-159(245)125(76-111-80-184-87-193-111)208-172(258)146(99(20)224)218-170(256)143(94(13)14)214-162(248)124(196-100(21)225)73-110-79-188-113-50-32-31-49-112(110)113)157(243)204-121(67-90(5)6)158(244)211-129(86-222)164(250)200-117(54-40-64-187-176(183)261)154(240)210-128(85-221)150(236)191-81-135(227)189-82-137(229)212-141(92(9)10)169(255)215-142(93(11)12)168(254)201-115(52-36-38-62-185-174(180)181)151(237)198-114(51-35-37-61-177)152(238)206-126(77-134(178)226)160(246)205-123(72-103-58-60-105-44-26-28-46-107(105)69-103)161(247)216-144(95(15)16)173(259)220-131-56-34-30-48-109(131)75-133(220)166(252)217-145(98(19)223)171(257)209-127(78-139(231)232)163(249)213-140(91(7)8)167(253)192-84-138(230)219-130-55-33-29-47-108(130)74-132(219)165(251)207-122(70-101-41-23-22-24-42-101)156(242)195-97(18)149(235)202-118(147(179)233)71-102-57-59-104-43-25-27-45-106(104)68-102/h22-28,31-32,41-46,49-50,57-60,68-69,79-80,87-99,108-109,114-133,140-146,188,221-224H,29-30,33-40,47-48,51-56,61-67,70-78,81-86,177H2,1-21H3,(H2,178,226)(H2,179,233)(H,184,193)(H,189,227)(H,190,234)(H,191,236)(H,192,253)(H,194,241)(H,195,242)(H,196,225)(H,197,228)(H,198,237)(H,199,245)(H,200,250)(H,201,254)(H,202,235)(H,203,239)(H,204,243)(H,205,246)(H,206,238)(H,207,251)(H,208,258)(H,209,257)(H,210,240)(H,211,244)(H,212,229)(H,213,249)(H,214,248)(H,215,255)(H,216,247)(H,217,252)(H,218,256)(H,231,232)(H4,180,181,185)(H3,182,186,260)(H3,183,187,261)/t96-,97-,98+,99+,108?,109?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133?,140-,141-,142-,143-,144-,145-,146-/m0/s1
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InChIKey
ICRNYXWGRAEVHK-BFPOHHCDSA-N
Physicochemical Property
logP
-6.64613
Rotatable Bonds
106
Heavy Atom Count
261
Polar Areas
1331.55
Hydrogen Bond Donor Count
46
Hydrogen Bond Acceptor Count
43
Complexity
261

"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: 73354736
ChEMBL ID
CHEMBL2372194
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: PT04285, Calcitonin gene-related peptide 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 3.57 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 3.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS