ID: ALA4796583
Chembl Id: CHEMBL4796583
Max Phase: Preclinical
Molecular Formula: C12H15N7O
Molecular Weight: 273.30
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)Cn1[nH]ccc1=NC(=O)Cn1cnc(C#N)n1
Standard InChI: InChI=1S/C12H15N7O/c1-9(2)6-19-11(3-4-15-19)16-12(20)7-18-8-14-10(5-13)17-18/h3-4,8-9,15H,6-7H2,1-2H3
Standard InChI Key: MTYCDYVBOOGTQB-UHFFFAOYSA-N
Alternative Forms
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: 273.30 | Molecular Weight (Monoisotopic): 273.1338 | AlogP: 0.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.58 | CX Basic pKa: 2.29 | CX LogP: 0.70 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.73 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):