General Information of the Compound
| Compound ID |
CP0897831
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
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| Structure |
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| Formula |
C52H66N14O11S2
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| Molecular Weight |
1127.321
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| Canonical SMILES |
NC(=O)CNC(=O)[C@H](CCCN=C(N)N)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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C52H66N14O11S2/c53-42(68)25-39-49(75)65-40(51(77)66-20-7-13-41(66)50(76)61-35(12-6-19-57-52(55)56)45(71)59-27-43(54)69)28-79-78-21-18-44(70)60-36(23-30-14-16-32(67)17-15-30)46(72)62-37(22-29-8-2-1-3-9-29)47(73)63-38(48(74)64-39)24-31-26-58-34-11-5-4-10-33(31)34/h1-5,8-11,14-17,26,35-41,58,67H,6-7,12-13,18-25,27-28H2,(H2,53,68)(H2,54,69)(H,59,71)(H,60,70)(H,61,76)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H4,55,56,57)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
DBDCVIJOJQHAFP-IFLLZMBLSA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor