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ethyl 2-(1H-indazol-5-ylamino)-4-hydroxypyrimidine-5-carboxylate
ID: ALA4438473
Chembl Id: CHEMBL4438473
PubChem CID: 89873295
Max Phase: Preclinical
Molecular Formula: C14H13N5O3
Molecular Weight: 299.29
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)nc1O
Standard InChI: InChI=1S/C14H13N5O3/c1-2-22-13(21)10-7-15-14(18-12(10)20)17-9-3-4-11-8(5-9)6-16-19-11/h3-7H,2H2,1H3,(H,16,19)(H2,15,17,18,20)
Standard InChI Key: JKDQYNGCMVIECS-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 299.29 | Molecular Weight (Monoisotopic): 299.1018 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.58 | CX Basic pKa: 2.08 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -1.77 |
References
| 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] |
