General Information of the Compound
| Compound ID |
CP0384530
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| Compound Name |
US10131692, Compound 2
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| Structure |
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| Formula |
C44H65N11O9S2
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| Molecular Weight |
956.206
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)CCCNC(N)=N
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| InChI |
InChI=1S/C44H65N11O9S2/c1-25(2)37-42(63)52-32(22-35(45)57)39(60)53-33(43(64)55-17-5-10-34(55)41(62)49-28(23-56)8-4-16-48-44(46)47)24-65-18-7-11-36(58)50-30(20-27-14-12-26(3)13-15-27)38(59)51-31(40(61)54-37)21-29-9-6-19-66-29/h6,9,12-15,19,25,28,30-34,37,56H,4-5,7-8,10-11,16-18,20-24H2,1-3H3,(H2,45,57)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,60)(H,54,61)(H4,46,47,48)/t28-,30+,31+,32+,33+,34+,37+/m1/s1
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| InChIKey |
WHMLPNFMBZYKCE-VFQJFNODSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor