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SID17401757
ID: ALA3193220
Chembl Id: CHEMBL3193220
PubChem CID: 6884287
Max Phase: Preclinical
Molecular Formula: C19H15N5O
Molecular Weight: 329.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Cn1cncn1)N/N=C/c1c2ccccc2cc2ccccc12
Standard InChI: InChI=1S/C19H15N5O/c25-19(11-24-13-20-12-22-24)23-21-10-18-16-7-3-1-5-14(16)9-15-6-2-4-8-17(15)18/h1-10,12-13H,11H2,(H,23,25)/b21-10+
Standard InChI Key: VOSSNDIFQDRPCM-UFFVCSGVSA-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: 329.36 | Molecular Weight (Monoisotopic): 329.1277 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.64 | CX Basic pKa: 2.32 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
