ID: ALA4445858
Chembl Id: CHEMBL4445858
PubChem CID: 924041
Max Phase: Preclinical
Molecular Formula: C21H19N3
Molecular Weight: 313.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C21H19N3/c1-3-9-17(10-4-1)15-22-21-23-19-13-7-8-14-20(19)24(21)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)
Standard InChI Key: MEIMMRRAQLHVQI-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: 313.40 | Molecular Weight (Monoisotopic): 313.1579 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.43 | CX LogP: 5.09 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.28 |
| 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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