General Information of the Compound
| Compound ID |
CP0853921
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| Compound Name |
3-[(4S,7R,13R,16S)-13-benzyl-7-(carbamoylmethyl)-4-{[(2R)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]carbonyl}-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-10-yl]propanoic acid
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| Structure |
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| Formula |
C46H63N13O13S2
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| Molecular Weight |
1070.222
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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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
NYBROGHBIFFJKW-NXBWRCJVSA-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