General Information of the Compound
| Compound ID |
CP0907711
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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-propyl-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 |
C46H65N13O11S2
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| Molecular Weight |
1040.24
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| Canonical SMILES |
CCC[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/C46H65N13O11S2/c1-2-8-29-40(65)57-33(23-36(47)61)43(68)58-34(45(70)59-19-7-12-35(59)44(69)55-30(11-6-18-51-46(49)50)39(64)52-24-37(48)62)25-72-71-20-17-38(63)53-31(22-27-13-15-28(60)16-14-27)41(66)56-32(42(67)54-29)21-26-9-4-3-5-10-26/h3-5,9-10,13-16,29-35,60H,2,6-8,11-12,17-25H2,1H3,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
BPXZNGQIOFMRNZ-POFDKVPJSA-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