| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538409
Max Phase: Preclinical
Molecular Formula: C26H26BrN5O
Molecular Weight: 504.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C#N)c3)C(C)C)c2n1C
Standard InChI: InChI=1S/C26H26BrN5O/c1-16(2)32(20-9-6-8-18(13-20)15-28)22-11-7-10-21-25(22)31(4)26(29-21)30-24-17(3)12-19(27)14-23(24)33-5/h6-14,16H,1-5H3,(H,29,30)
Standard InChI Key: BKNQLSMKSYTGJW-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: 504.43 | Molecular Weight (Monoisotopic): 503.1321 | AlogP: 6.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 7.02 | CX LogD: 6.35 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.29 |
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):