ID: ALA521592
Chembl Id: CHEMBL521592
Cas Number: 879615-72-2
PubChem CID: 16457238
Max Phase: Preclinical
Molecular Formula: C20H15Cl2N3OS
Molecular Weight: 416.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn2c(=O)cc(CSc3ccc(Cl)cc3)[nH]c2c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H15Cl2N3OS/c1-12-19(13-2-4-14(21)5-3-13)20-23-16(10-18(26)25(20)24-12)11-27-17-8-6-15(22)7-9-17/h2-10,23H,11H2,1H3
Standard InChI Key: ZCIHEFRKHFWAAJ-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: 416.33 | Molecular Weight (Monoisotopic): 415.0313 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 1.09 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.44 |
| 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):
