General Information of the Compound
| Compound ID |
CP0432652
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-(cyclohexylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Synonyms |
CHEMBL263090
D[Cha4,Orn8]VP
d[Cha4,Orn8]VP
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| Structure |
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| Formula |
C49H69N11O11S2
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| Molecular Weight |
1052.291
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| Canonical SMILES |
NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C49H69N11O11S2/c50-20-7-13-33(43(65)53-27-41(52)63)55-48(70)39-14-8-21-60(39)49(71)38-28-73-72-22-19-42(64)54-34(25-31-15-17-32(61)18-16-31)44(66)56-35(23-29-9-3-1-4-10-29)45(67)57-36(24-30-11-5-2-6-12-30)46(68)58-37(26-40(51)62)47(69)59-38/h1,3-4,9-10,15-18,30,33-39,61H,2,5-8,11-14,19-28,50H2,(H2,51,62)(H2,52,63)(H,53,65)(H,54,64)(H,55,70)(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
CADGMGWLZUBCQD-ZTYVOHGWSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01510, Oxytocin receptor
Protein ID: PT03188, Vasopressin V1b receptor
Clinical Information about the Compound