| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544244
Max Phase: Preclinical
Molecular Formula: C25H28ClN5O2
Molecular Weight: 465.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(c2cccc3nc(Nc4c(C)cc(Cl)cc4OC)n(C)c23)C(C)C)cn1
Standard InChI: InChI=1S/C25H28ClN5O2/c1-15(2)31(18-10-11-22(33-6)27-14-18)20-9-7-8-19-24(20)30(4)25(28-19)29-23-16(3)12-17(26)13-21(23)32-5/h7-15H,1-6H3,(H,28,29)
Standard InChI Key: KRMXBAQYUSWSEK-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: 465.99 | Molecular Weight (Monoisotopic): 465.1932 | AlogP: 6.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 6.22 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.45 |
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):