| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588387
Max Phase: Preclinical
Molecular Formula: C28H33ClN4O2
Molecular Weight: 493.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(OC(C)C)cc3)C(C)C)c2n1C
Standard InChI: InChI=1S/C28H33ClN4O2/c1-17(2)33(21-11-13-22(14-12-21)35-18(3)4)24-10-8-9-23-27(24)32(6)28(30-23)31-26-19(5)15-20(29)16-25(26)34-7/h8-18H,1-7H3,(H,30,31)
Standard InChI Key: ZKQIIFBQMCRXLG-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: 493.05 | Molecular Weight (Monoisotopic): 492.2292 | AlogP: 7.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 7.62 | CX LogD: 6.95 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.20 |
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):