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ID: ALA2334628
Max Phase: Preclinical
Molecular Formula: C28H21F3N2O2
Molecular Weight: 474.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1)c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C28H21F3N2O2/c29-28(30,31)23-9-5-4-8-22(23)26(34)20-12-15-24-25(16-20)33-27(32-24)19-10-13-21(14-11-19)35-17-18-6-2-1-3-7-18/h1-16,26,34H,17H2,(H,32,33)
Standard InChI Key: ZBFFRSOBUFXEKD-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-CoA desaturase 1011 Activities
Homo sapiens 32628 Activities
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Caco-2 12174 Activities
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Associated Targets(non-human)
Acyl-CoA desaturase 1 506 Activities
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Rattus norvegicus 775804 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 474.48 | Molecular Weight (Monoisotopic): 474.1555 | AlogP: 6.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 5.11 | CX LogP: 6.75 | CX LogD: 6.74 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -0.88 |
References
| 1. Matter H, Zoller G, Herling AW, Sanchez-Arias JA, Philippo C, Namane C, Kohlmann M, Pfenninger A, Voss MD.. (2013) Benzimidazole-carboxamides as potent and bioavailable stearoyl-CoA desaturase (SCD1) inhibitors from ligand-based virtual screening and chemical optimization., 23 (6): [PMID:23395660] [10.1016/j.bmcl.2013.01.030] |
Source
Source(1):