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ID: ALA3191881
Max Phase: Preclinical
Molecular Formula: C19H12N4O3
Molecular Weight: 344.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C(/O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C19H12N4O3/c20-9-13(17-21-14-7-3-4-8-15(14)22-17)16(24)10-23-18(25)11-5-1-2-6-12(11)19(23)26/h1-8,24H,10H2,(H,21,22)/b16-13-
Standard InChI Key: UHUDATOASYMVBS-SSZFMOIBSA-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: 344.33 | Molecular Weight (Monoisotopic): 344.0909 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.08 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: 3.35 | CX LogP: 1.96 | CX LogD: 0.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
