| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566348
Max Phase: Preclinical
Molecular Formula: C27H31Cl3N4O
Molecular Weight: 497.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(CC(C)(C)C)c3ccc(Cl)cc3)c2n1C.Cl
Standard InChI: InChI=1S/C27H30Cl2N4O.ClH/c1-17-14-19(29)15-23(34-6)24(17)31-26-30-21-8-7-9-22(25(21)32(26)5)33(16-27(2,3)4)20-12-10-18(28)11-13-20;/h7-15H,16H2,1-6H3,(H,30,31);1H
Standard InChI Key: SRVIHFCFRLKCLR-UHFFFAOYSA-N
Associated Targets(Human)
Corticotropin releasing factor receptor 1 2996 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 497.47 | Molecular Weight (Monoisotopic): 496.1797 | AlogP: 8.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 8.46 | CX LogD: 7.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.23 |
References
| 1. Mochizuki M, Kori M, Kono M, Yano T, Sako Y, Tanaka M, Kanzaki N, Gyorkos AC, Corrette CP, Aso K.. (2016) Discovery of a 7-arylaminobenzimidazole series as novel CRF1 receptor antagonists., 24 (19): [PMID:27567079] [10.1016/j.bmc.2016.08.005] |
Source
Source(1):