General Information of the Compound
| Compound ID |
CP0844973
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-10-(aminomethyl)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-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 |
C44H62N14O11S2
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| Molecular Weight |
1027.201
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| Canonical SMILES |
NC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C44H62N14O11S2/c45-21-31-41(67)55-30(20-34(46)60)40(66)57-32(43(69)58-16-5-9-33(58)42(68)53-27(8-4-15-50-44(48)49)37(63)51-22-35(47)61)23-71-70-17-14-36(62)52-28(19-25-10-12-26(59)13-11-25)38(64)54-29(39(65)56-31)18-24-6-2-1-3-7-24/h1-3,6-7,10-13,27-33,59H,4-5,8-9,14-23,45H2,(H2,46,60)(H2,47,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)(H4,48,49,50)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
ZJSRHLGOCGENRV-MRNVWEPHSA-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