ID: ALA1914948
Chembl Id: CHEMBL1914948
PubChem CID: 136007811
Max Phase: Preclinical
Molecular Formula: C15H13N3O
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C15H13N3O/c1-16-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,16H,1H3,(H,17,18,19)
Standard InChI Key: HPAJBWPBFGTJFP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.1059 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.99 | CX Basic pKa: 5.12 | CX LogP: 2.10 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.88 |
| 1. Somanadhan B, Leong C, Whitton SR, Ng S, Buss AD, Butler MS.. (2011) Identification of a naturally occurring quinazolin-4(3H)-one firefly luciferase inhibitor., 74 (6): [PMID:21639131] [10.1021/np1006179] |
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