ID: ALA505602
Chembl Id: CHEMBL505602
Cas Number: 879614-68-3
PubChem CID: 7339684
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(OC)cc4)c3[nH]2)cc1
Standard InChI: InChI=1S/C21H19N3O3/c1-13-20(15-6-10-17(27-3)11-7-15)21-22-18(12-19(25)24(21)23-13)14-4-8-16(26-2)9-5-14/h4-12,22H,1-3H3
Standard InChI Key: VPNMUBBZHPZCHM-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.22 | CX Basic pKa: 1.28 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.85 |
| 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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