ID: ALA4524751
Chembl Id: CHEMBL4524751
PubChem CID: 155538502
Max Phase: Preclinical
Molecular Formula: C20H19N3O
Molecular Weight: 317.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(Cc1ccco1)c1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C20H19N3O/c1-22(15-17-10-7-13-24-17)20-21-18-11-5-6-12-19(18)23(20)14-16-8-3-2-4-9-16/h2-13H,14-15H2,1H3
Standard InChI Key: DHVCGCMGWDOVIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.39 | Molecular Weight (Monoisotopic): 317.1528 | AlogP: 4.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.61 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -1.52 |
| 1. Sharma SH, Pablo JL, Montesinos MS, Greka A, Hopkins CR.. (2019) Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903., 29 (2): [PMID:30538066] [10.1016/j.bmcl.2018.12.007] |
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