ID: ALA4577662
Chembl Id: CHEMBL4577662
PubChem CID: 155564983
Max Phase: Preclinical
Molecular Formula: C13H13ClN4O3
Molecular Weight: 308.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc(NCc2ccc(Cl)nc2)nc1O
Standard InChI: InChI=1S/C13H13ClN4O3/c1-2-21-12(20)9-7-17-13(18-11(9)19)16-6-8-3-4-10(14)15-5-8/h3-5,7H,2,6H2,1H3,(H2,16,17,18,19)
Standard InChI Key: HQUREXYPSYIAIH-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 308.73 | Molecular Weight (Monoisotopic): 308.0676 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.53 | CX Basic pKa: 1.79 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.57 |
| 1. Watkins SM, Ghose D, Blain JM, Grote DL, Luan CH, Clare M, Meganathan R, Horn JR, Hagen TJ.. (2019) Antibacterial activity of 2-amino-4-hydroxypyrimidine-5-carboxylates and binding to Burkholderia pseudomallei 2-C-methyl-d-erythritol-2,4-cyclodiphosphate synthase., 29 (20): [PMID:31521478] [10.1016/j.bmcl.2019.126660] |
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