ID: ALA4516511
Chembl Id: CHEMBL4516511
PubChem CID: 155540159
Max Phase: Preclinical
Molecular Formula: C20H18N4
Molecular Weight: 314.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc(Cn2c(NCc3cccnc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C20H18N4/c1-2-7-16(8-3-1)15-24-19-11-5-4-10-18(19)23-20(24)22-14-17-9-6-12-21-13-17/h1-13H,14-15H2,(H,22,23)
Standard InChI Key: XPPUVSKPYRAVRF-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: 314.39 | Molecular Weight (Monoisotopic): 314.1531 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.44 | CX LogP: 3.87 | CX LogD: 3.83 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.58 |
| 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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