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SID24838071
ID: ALA2006740
Chembl Id: CHEMBL2006740
PubChem CID: 6898766
Max Phase: Preclinical
Molecular Formula: C19H20N4O
Molecular Weight: 320.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21
Standard InChI: InChI=1S/C19H20N4O/c1-19(2)15-6-4-5-7-16(15)23(3)17(19)10-13-21-22-18(24)14-8-11-20-12-9-14/h4-13H,1-3H3,(H,22,24)/b17-10-,21-13+
Standard InChI Key: XRJPFVMZCZCLPP-ZOCHUNCGSA-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: 320.40 | Molecular Weight (Monoisotopic): 320.1637 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.88 | CX Basic pKa: 3.46 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
