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SID49679727
ID: ALA1500468
Chembl Id: CHEMBL1500468
PubChem CID: 5295760
Max Phase: Preclinical
Molecular Formula: C17H13N5O
Molecular Weight: 303.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)c1cccc(Nc2nc3ccccc3n3cnnc23)c1
Standard InChI: InChI=1S/C17H13N5O/c1-11(23)12-5-4-6-13(9-12)19-16-17-21-18-10-22(17)15-8-3-2-7-14(15)20-16/h2-10H,1H3,(H,19,20)
Standard InChI Key: QXOZVWXVQPVOAI-UHFFFAOYSA-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: 303.33 | Molecular Weight (Monoisotopic): 303.1120 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.13 | CX Basic pKa: 1.38 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
