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ID: ALA4529793
Max Phase: Preclinical
Molecular Formula: C10H13N3O4
Molecular Weight: 239.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc(NCC2CCCO2)nc1O
Standard InChI: InChI=1S/C10H13N3O4/c14-8-7(9(15)16)5-12-10(13-8)11-4-6-2-1-3-17-6/h5-6H,1-4H2,(H,15,16)(H2,11,12,13,14)
Standard InChI Key: JMUDWCOICSMOQO-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 |
|---|
Properties
| Molecular Weight: 239.23 | Molecular Weight (Monoisotopic): 239.0906 | AlogP: 0.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.57 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 1.54 | CX LogP: 1.22 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -0.92 |
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] |
