| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580457
Max Phase: Preclinical
Molecular Formula: C27H30BrN5O2
Molecular Weight: 536.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc(N(c2cccc3nc(Nc4c(C)cc(Br)cc4OC)n(C)c23)C(C)C)c1
Standard InChI: InChI=1S/C27H30BrN5O2/c1-16(2)33(20-10-7-9-18(14-20)26(34)29-4)22-12-8-11-21-25(22)32(5)27(30-21)31-24-17(3)13-19(28)15-23(24)35-6/h7-16H,1-6H3,(H,29,34)(H,30,31)
Standard InChI Key: BMWWOJRITZXTJS-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: 536.47 | Molecular Weight (Monoisotopic): 535.1583 | AlogP: 6.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 6.24 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.11 |
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):