ID: ALA3730669
Chembl Id: CHEMBL3730669
PubChem CID: 90480122
Max Phase: Preclinical
Molecular Formula: C20H16N4O
Molecular Weight: 328.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cc1
Standard InChI: InChI=1S/C20H16N4O/c21-20(25)16-8-6-15(7-9-16)18-13-22-19-11-10-17(23-24(18)19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,21,25)
Standard InChI Key: WSAAZKBUZAQIKB-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 328.38 | Molecular Weight (Monoisotopic): 328.1324 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.16 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.18 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
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