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2-(1H-indazol-5-ylamino)-4-hydroxypyrimidine-5-carboxylic acid
ID: ALA4573636
Chembl Id: CHEMBL4573636
PubChem CID: 89873491
Max Phase: Preclinical
Molecular Formula: C12H9N5O3
Molecular Weight: 271.24
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1cnc(Nc2ccc3[nH]ncc3c2)nc1O
Standard InChI: InChI=1S/C12H9N5O3/c18-10-8(11(19)20)5-13-12(16-10)15-7-1-2-9-6(3-7)4-14-17-9/h1-5H,(H,14,17)(H,19,20)(H2,13,15,16,18)
Standard InChI Key: IIFODXPGHZFVSU-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: 271.24 | Molecular Weight (Monoisotopic): 271.0705 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.02 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.65 | CX Basic pKa: 2.07 | CX LogP: 1.95 | CX LogD: -1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -1.72 |
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] |
