| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569860
Max Phase: Preclinical
Molecular Formula: C26H29BrN4O3S
Molecular Weight: 557.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3ccc(S(C)(=O)=O)cc3)C(C)C)c2n1C
Standard InChI: InChI=1S/C26H29BrN4O3S/c1-16(2)31(19-10-12-20(13-11-19)35(6,32)33)22-9-7-8-21-25(22)30(4)26(28-21)29-24-17(3)14-18(27)15-23(24)34-5/h7-16H,1-6H3,(H,28,29)
Standard InChI Key: TXQMTBHXHRNFMB-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: 557.51 | Molecular Weight (Monoisotopic): 556.1144 | AlogP: 6.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 6.01 | CX LogD: 5.33 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.18 |
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):