| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526083
Max Phase: Preclinical
Molecular Formula: C29H34BrN5O2
Molecular Weight: 564.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C(C)(C)C(N)=O)c3)C(C)C)c2n1C
Standard InChI: InChI=1S/C29H34BrN5O2/c1-17(2)35(21-11-8-10-19(15-21)29(4,5)27(31)36)23-13-9-12-22-26(23)34(6)28(32-22)33-25-18(3)14-20(30)16-24(25)37-7/h8-17H,1-7H3,(H2,31,36)(H,32,33)
Standard InChI Key: BKWWIWPZRFCAPD-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: 564.53 | Molecular Weight (Monoisotopic): 563.1896 | AlogP: 6.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 7.10 | CX LogD: 6.42 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -0.96 |
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):