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ID: ALA3191029
Max Phase: Preclinical
Molecular Formula: C14H13N5O2
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1
Standard InChI: InChI=1S/C14H13N5O2/c20-13(17-9-11-4-7-15-8-5-11)14(21)19-18-10-12-3-1-2-6-16-12/h1-8,10H,9H2,(H,17,20)(H,19,21)/b18-10+
Standard InChI Key: CNHJLEFQZCNICO-VCHYOVAHSA-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: 283.29 | Molecular Weight (Monoisotopic): 283.1069 | AlogP: 0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.83 | CX Basic pKa: 5.02 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
