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ID: ALA2409564
Max Phase: Preclinical
Molecular Formula: C32H27F3N4O4
Molecular Weight: 588.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
Standard InChI: InChI=1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41)
Standard InChI Key: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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HERG 29587 Activities
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HFL1 586 Activities
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Liver microsomes 16955 Activities
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Cytochrome P450 2C19 29246 Activities
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Diacylglycerol O-acyltransferase 2 347 Activities
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Diacylglycerol O-acyltransferase 1 1719 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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CHO-K1 1115 Activities
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Vero 26788 Activities
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NIH3T3 5395 Activities
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Liver 8163 Activities
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L929 3802 Activities
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Diacylglycerol O-acyltransferase 1 342 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 588.59 | Molecular Weight (Monoisotopic): 588.1984 | AlogP: 7.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.11 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 5.30 | CX LogP: 6.31 | CX LogD: 4.51 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -1.09 |
References
| 1. Kwak HJ, Pyun YM, Kim JY, Pagire HS, Kim KY, Kim KR, Rhee SD, Jung WH, Song JS, Bae MA, Lee DH, Ahn JH.. (2013) Synthesis and biological evaluation of aminobenzimidazole derivatives with a phenylcyclohexyl acetic acid group as anti-obesity and anti-diabetic agents., 23 (16): [PMID:23810496] [10.1016/j.bmcl.2013.05.081] |
Source
Source(1):