ID: ALA491211
Chembl Id: CHEMBL491211
Cas Number: 331739-46-9
PubChem CID: 798757
Max Phase: Preclinical
Molecular Formula: C19H15N3O
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccccc1
Standard InChI: InChI=1S/C19H15N3O/c1-13-18(15-10-6-3-7-11-15)19-20-16(12-17(23)22(19)21-13)14-8-4-2-5-9-14/h2-12,20H,1H3
Standard InChI Key: IKYYKCNVMQCPCN-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: 301.35 | Molecular Weight (Monoisotopic): 301.1215 | AlogP: 3.67 | #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: 11.18 | CX Basic pKa: 1.26 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.00 |
| 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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