General Information of the Compound
Compound ID
CP0467358
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-phenylpropanoyl]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-1-oxo-3-phenylpropan-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
C168H258N44O41
Molecular Weight
3550.179
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](Cc1ccccc1)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](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C168H258N44O41/c1-84(2)63-111(189-128(220)79-182-140(226)92(17)186-147(233)112(64-85(3)4)195-145(231)108(55-41-61-178-167(174)252)191-151(237)117(72-103-76-176-83-185-103)200-164(250)138(95(20)216)210-162(248)135(90(13)14)206-154(240)116(188-96(21)217)69-102-75-180-105-52-34-33-51-104(102)105)149(235)196-113(65-86(5)6)150(236)203-121(82-214)156(242)192-109(56-42-62-179-168(175)253)146(232)202-120(81-213)142(228)183-77-127(219)181-78-129(221)204-133(88(9)10)161(247)207-134(89(11)12)160(246)193-107(54-38-40-60-177-166(172)173)143(229)190-106(53-37-39-59-169)144(230)198-118(73-126(170)218)152(238)197-115(68-99-47-29-24-30-48-99)153(239)208-136(91(15)16)165(251)212-123-58-36-32-50-101(123)71-125(212)158(244)209-137(94(19)215)163(249)201-119(74-131(223)224)155(241)205-132(87(7)8)159(245)184-80-130(222)211-122-57-35-31-49-100(122)70-124(211)157(243)199-114(67-98-45-27-23-28-46-98)148(234)187-93(18)141(227)194-110(139(171)225)66-97-43-25-22-26-44-97/h22-30,33-34,43-48,51-52,75-76,83-95,100-101,106-125,132-138,180,213-216H,31-32,35-42,49-50,53-74,77-82,169H2,1-21H3,(H2,170,218)(H2,171,225)(H,176,185)(H,181,219)(H,182,226)(H,183,228)(H,184,245)(H,186,233)(H,187,234)(H,188,217)(H,189,220)(H,190,229)(H,191,237)(H,192,242)(H,193,246)(H,194,227)(H,195,231)(H,196,235)(H,197,238)(H,198,230)(H,199,243)(H,200,250)(H,201,249)(H,202,232)(H,203,236)(H,204,221)(H,205,241)(H,206,240)(H,207,247)(H,208,239)(H,209,244)(H,210,248)(H,223,224)(H4,172,173,177)(H3,174,178,252)(H3,175,179,253)/t92-,93-,94+,95+,100?,101?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122?,123?,124-,125?,132-,133-,134-,135-,136-,137-,138-/m0/s1
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InChIKey
GUDRCJCMXIBKRI-PSSPOFHCSA-N
Physicochemical Property
logP
-8.95253
Rotatable Bonds
106
Heavy Atom Count
253
Polar Areas
1331.55
Hydrogen Bond Donor Count
46
Hydrogen Bond Acceptor Count
43
Complexity
253

"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: 73356281
ChEMBL ID
CHEMBL2372192
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)  1
1
IC50 = 1.31 nM
 Bioactivity Info 
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