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SID47199217
ID: ALA3189811
Chembl Id: CHEMBL3189811
PubChem CID: 1738220
Max Phase: Preclinical
Molecular Formula: C13H14N4O3
Molecular Weight: 274.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: OCCNc1nc(O)nc(O)c1/N=C/c1ccccc1
Standard InChI: InChI=1S/C13H14N4O3/c18-7-6-14-11-10(12(19)17-13(20)16-11)15-8-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H3,14,16,17,19,20)/b15-8+
Standard InChI Key: TWQUIEJTYVASMO-OVCLIPMQSA-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 |
|---|
Calculated Properties
| Molecular Weight: 274.28 | Molecular Weight (Monoisotopic): 274.1066 | AlogP: 1.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.33 | CX Basic pKa: 0.58 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
