ID: ALA489785
Chembl Id: CHEMBL489785
PubChem CID: 4976052
Max Phase: Preclinical
Molecular Formula: C21H16ClN7OS
Molecular Weight: 449.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(=O)cc(CSc3nnnn3-c3ccccc3)[nH]c2c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H16ClN7OS/c1-13-19(14-7-9-15(22)10-8-14)20-23-16(11-18(30)29(20)25-13)12-31-21-24-26-27-28(21)17-5-3-2-4-6-17/h2-11,23H,12H2,1H3
Standard InChI Key: DDZRZQACSZXKFS-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: 449.93 | Molecular Weight (Monoisotopic): 449.0826 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.35 | CX Basic pKa: 0.76 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -2.34 |
| 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):
