ID: ALA4556777
Chembl Id: CHEMBL4556777
PubChem CID: 72192372
Max Phase: Preclinical
Molecular Formula: C15H16ClN3O3
Molecular Weight: 321.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1O
Standard InChI: InChI=1S/C15H16ClN3O3/c1-2-22-14(21)12-9-18-15(19-13(12)20)17-8-7-10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20)
Standard InChI Key: RPDXSLHEPMUCGX-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: 321.76 | Molecular Weight (Monoisotopic): 321.0880 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.57 | CX Basic pKa: 1.78 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.33 |
| 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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