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ID: ALA3191123
Max Phase: Preclinical
Molecular Formula: C9H14N4O2
Molecular Weight: 210.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(O)c1/C=N/N1CCOCC1
Standard InChI: InChI=1S/C9H14N4O2/c1-7-8(9(14)12-11-7)6-10-13-2-4-15-5-3-13/h6H,2-5H2,1H3,(H2,11,12,14)/b10-6+
Standard InChI Key: OOKUNGDEWACXKN-UXBLZVDNSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 210.24 | Molecular Weight (Monoisotopic): 210.1117 | AlogP: 0.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.74 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: 2.47 | CX LogP: -1.21 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
