ID: ALA491216
Chembl Id: CHEMBL491216
PubChem CID: 17027551
Max Phase: Preclinical
Molecular Formula: C23H17N3O
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2c1-c1ccccc1
Standard InChI: InChI=1S/C23H17N3O/c1-15-22(17-8-3-2-4-9-17)23-24-20(14-21(27)26(23)25-15)19-12-11-16-7-5-6-10-18(16)13-19/h2-14,24H,1H3
Standard InChI Key: OZTNLSWUITVCKM-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: 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: 351.41 | Molecular Weight (Monoisotopic): 351.1372 | AlogP: 4.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.17 | CX Basic pKa: 1.31 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.86 |
| 1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP.. (2008) Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase., 18 (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034] |
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