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ID: ALA4069551
Max Phase: Preclinical
Molecular Formula: C20H21Cl3N2O
Molecular Weight: 411.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12
Standard InChI: InChI=1S/C20H21Cl3N2O/c1-5-12(6-2)14-7-8-15(22)17-18(14)25(4)20(24-17)26-19-11(3)9-13(21)10-16(19)23/h7-10,12H,5-6H2,1-4H3
Standard InChI Key: PGJZMNXFKLCOSC-UHFFFAOYSA-N
Associated Targets(Human)
Corticotropin releasing factor receptor 1 2996 Activities
Corticotropin releasing factor receptor 2 399 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Canis familiaris 36305 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: 411.76 | Molecular Weight (Monoisotopic): 410.0719 | AlogP: 7.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.98 | CX LogP: 8.13 | CX LogD: 8.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.82 |
References
| 1. Mochizuki M, Kojima T, Kobayashi K, Kotani E, Ishichi Y, Kanzaki N, Nakagawa H, Okuda T, Kosugi Y, Yano T, Sako Y, Tanaka M, Aso K.. (2017) Discovery of 4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzimidazole, a novel CRF1 receptor antagonist., 25 (5): [PMID:28174066] [10.1016/j.bmc.2016.11.011] |
Source
Source(1):