ID: ALA1203145
Chembl Id: CHEMBL1203145
PubChem CID: 49860692
Max Phase: Preclinical
Molecular Formula: C20H25ClN2
Molecular Weight: 292.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=NC(c2ccccc2)c2ccccc2CN1C(C)C.Cl
Standard InChI: InChI=1S/C20H24N2.ClH/c1-4-19-21-20(16-10-6-5-7-11-16)18-13-9-8-12-17(18)14-22(19)15(2)3;/h5-13,15,20H,4,14H2,1-3H3;1H
Standard InChI Key: CCAGDFFODNMFPB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 292.43 | Molecular Weight (Monoisotopic): 292.1939 | AlogP: 4.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.90 | CX LogP: 4.54 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.47 |
| 1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD.. (1993) 4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents., 36 (22): [PMID:8230126] [10.1021/jm00074a017] |
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