ID: ALA505210
Chembl Id: CHEMBL505210
PubChem CID: 1281059
Max Phase: Preclinical
Molecular Formula: C19H14ClN3O
Molecular Weight: 335.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)cnn12
Standard InChI: InChI=1S/C19H14ClN3O/c20-15-8-6-14(7-9-15)17-12-21-23-18(24)11-16(22-19(17)23)10-13-4-2-1-3-5-13/h1-9,11-12,22H,10H2
Standard InChI Key: QREJYNHOWPZSSW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 335.79 | Molecular Weight (Monoisotopic): 335.0825 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| 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: 11.38 | CX Basic pKa: 1.47 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.17 |
| 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] |
Source(1):
