ID: ALA491607
Chembl Id: CHEMBL491607
Cas Number: 879622-88-5
PubChem CID: 4899830
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O2
Molecular Weight: 365.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
Standard InChI: InChI=1S/C20H16ClN3O2/c1-12-19(14-3-7-15(21)8-4-14)20-22-17(11-18(25)24(20)23-12)13-5-9-16(26-2)10-6-13/h3-11,22H,1-2H3
Standard InChI Key: WHNQWOYWLATTDK-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 365.82 | Molecular Weight (Monoisotopic): 365.0931 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.20 | CX Basic pKa: 1.20 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.14 |
| 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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