| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3793277
Max Phase: Preclinical
Molecular Formula: C20H24Cl2N4O
Molecular Weight: 407.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
Standard InChI: InChI=1S/C20H24Cl2N4O/c1-6-26(7-2)15-9-8-14(22)18-19(15)25(4)20(24-18)23-17-12(3)10-13(21)11-16(17)27-5/h8-11H,6-7H2,1-5H3,(H,23,24)
Standard InChI Key: TXLZWQCECKNYNS-UHFFFAOYSA-N
Associated Targets(Human)
CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 407.35 | Molecular Weight (Monoisotopic): 406.1327 | AlogP: 5.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.63 | CX LogP: 5.99 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.45 |
References
| 1. Mochizuki M, Kori M, Kobayashi K, Yano T, Sako Y, Tanaka M, Kanzaki N, Gyorkos AC, Corrette CP, Cho SY, Pratt SA, Aso K.. (2016) Design and Synthesis of Benzimidazoles As Novel Corticotropin-Releasing Factor 1 Receptor Antagonists., 59 (6): [PMID:26901666] [10.1021/acs.jmedchem.5b01715] |
| 2. Mochizuki M, Kojima T, Kobayashi K, Kotani E, Ishichi Y, Kanzaki N, Nakagawa H, Okuda T, Kosugi Y, Yano T, Sako Y, Tanaka M, Aso K.. (2017) Discovery of 4-chloro-2-(2,4-dichloro-6-methylphenoxy)-1-methyl-7-(pentan-3-yl)-1H-benzimidazole, a novel CRF1 receptor antagonist., 25 (5): [PMID:28174066] [10.1016/j.bmc.2016.11.011] |
| 3. Kojima T, Mochizuki M, Takai T, Hoashi Y, Morimoto S, Seto M, Nakamura M, Kobayashi K, Sako Y, Tanaka M, Kanzaki N, Kosugi Y, Yano T, Aso K.. (2018) Discovery of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazoles as novel class of corticotropin releasing factor 1 receptor antagonists., 26 (9): [PMID:29459145] [10.1016/j.bmc.2018.01.020] |
Source
Source(1):