ID: ALA4578520
Chembl Id: CHEMBL4578520
PubChem CID: 89880170
Max Phase: Preclinical
Molecular Formula: C12H9Cl2N3O3
Molecular Weight: 314.13
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1O
Standard InChI: InChI=1S/C12H9Cl2N3O3/c13-7-1-2-9(14)6(3-7)4-15-12-16-5-8(11(19)20)10(18)17-12/h1-3,5H,4H2,(H,19,20)(H2,15,16,17,18)
Standard InChI Key: YKCNSCBFAMKEJJ-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: 314.13 | Molecular Weight (Monoisotopic): 313.0021 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.34 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.87 | CX Basic pKa: 1.53 | CX LogP: 3.73 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.70 |
| 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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