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ID: ALA4451656
Max Phase: Preclinical
Molecular Formula: C12H17N3O4
Molecular Weight: 267.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(NCC2CCCO2)nc1O
Standard InChI: InChI=1S/C12H17N3O4/c1-2-18-11(17)9-7-14-12(15-10(9)16)13-6-8-4-3-5-19-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
Standard InChI Key: OLGRZWBEDTUWES-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: 267.29 | Molecular Weight (Monoisotopic): 267.1219 | AlogP: 0.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 1.76 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.06 |
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] |
