General Information of the Compound
| Compound ID |
CP0373549
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| Compound Name |
(2S)-N-{2-Methyl-4-[(4-(2-oxo-2H-3,1-benzoxazin-1(4H)-yl)-piperidin-1-yl)carbonyl]benzyl}-2-[(4-methyl-1,4-diazepan-1-yl)-carbonothioyl]pyrrolidine-1-carboxamide
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| Structure |
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| Formula |
C34H44N6O4S
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| Molecular Weight |
632.831
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| Canonical SMILES |
CN1CCCN(CC1)C(=S)[C@@H]1CCCN1C(=O)NCc1ccc(cc1C)C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
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| InChI |
InChI=1S/C34H44N6O4S/c1-24-21-25(31(41)37-17-12-28(13-18-37)40-29-8-4-3-7-27(29)23-44-34(40)43)10-11-26(24)22-35-33(42)39-16-5-9-30(39)32(45)38-15-6-14-36(2)19-20-38/h3-4,7-8,10-11,21,28,30H,5-6,9,12-20,22-23H2,1-2H3,(H,35,42)/t30-/m0/s1
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| InChIKey |
DSXLXIPPBYSPSK-PMERELPUSA-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