| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591720
Max Phase: Preclinical
Molecular Formula: C26H28BrN5O2
Molecular Weight: 522.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C(N)=O)c3)C(C)C)c2n1C
Standard InChI: InChI=1S/C26H28BrN5O2/c1-15(2)32(19-9-6-8-17(13-19)25(28)33)21-11-7-10-20-24(21)31(4)26(29-20)30-23-16(3)12-18(27)14-22(23)34-5/h6-15H,1-5H3,(H2,28,33)(H,29,30)
Standard InChI Key: LNTXJESSMOENBF-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: 522.45 | Molecular Weight (Monoisotopic): 521.1426 | AlogP: 6.04 | #Rotatable Bonds: 7 |
| 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: 6.02 | CX LogD: 5.34 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.09 |
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):