General Information of the Compound
| Compound ID |
CP0395729
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| Compound Name |
1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-pyrido[3,4-e][1,4]diazepin-4-yl]-3-(4-fluorophenyl)propan-1-one
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| Structure |
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| Formula |
C26H28FN3O
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| Molecular Weight |
417.528
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| Canonical SMILES |
C[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)CCc1ccc(F)cc1
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| InChI |
InChI=1S/C26H28FN3O/c1-19-17-29(18-22-6-4-3-5-7-22)25-16-28-15-14-24(25)20(2)30(19)26(31)13-10-21-8-11-23(27)12-9-21/h3-9,11-12,14-16,19-20H,10,13,17-18H2,1-2H3/t19-,20+/m1/s1
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| InChIKey |
ZHJPLTDABORFRU-UXHICEINSA-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: PT03095, Voltage-dependent T-type calcium channel subunit alpha-1G
Protein ID: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
Protein ID: PT02881, Voltage-dependent T-type calcium channel subunit alpha-1I