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SID24811771
ID: ALA3197889
Chembl Id: CHEMBL3197889
PubChem CID: 6897521
Max Phase: Preclinical
Molecular Formula: C13H13N5O
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1
Standard InChI: InChI=1S/C13H13N5O/c19-13(12-7-11(16-17-12)9-4-5-9)18-15-8-10-3-1-2-6-14-10/h1-3,6-9H,4-5H2,(H,16,17)(H,18,19)/b15-8+
Standard InChI Key: XDRKYEOHGVUZQQ-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: 255.28 | Molecular Weight (Monoisotopic): 255.1120 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.05 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -2.31 |
References
| 1. PubChem BioAssay data set, |
