General Information of the Compound
| Compound ID |
CP0899715
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-(thiophen-2-ylmethyl)-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 |
C48H63N13O11S3
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| Molecular Weight |
1094.313
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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](Cc2cccs2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C48H63N13O11S3/c49-38(63)24-35-45(70)60-36(47(72)61-18-5-11-37(61)46(71)56-31(10-4-17-53-48(51)52)41(66)54-25-39(50)64)26-75-74-20-16-40(65)55-32(22-28-12-14-29(62)15-13-28)42(67)57-33(21-27-7-2-1-3-8-27)43(68)58-34(44(69)59-35)23-30-9-6-19-73-30/h1-3,6-9,12-15,19,31-37,62H,4-5,10-11,16-18,20-26H2,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H4,51,52,53)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
CPJUVXWWADNXOK-PEAOEFARSA-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