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SID49648527
ID: ALA1315464
Chembl Id: CHEMBL1315464
Cas Number: 902013-86-9
PubChem CID: 4893756
Max Phase: Preclinical
Molecular Formula: C21H20N4O
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccccc1-c1cnn2c(NCc3ccccc3)cc(C)nc12
Standard InChI: InChI=1S/C21H20N4O/c1-15-12-20(22-13-16-8-4-3-5-9-16)25-21(24-15)18(14-23-25)17-10-6-7-11-19(17)26-2/h3-12,14,22H,13H2,1-2H3
Standard InChI Key: OVDRNBAKSVSDHU-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: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.47 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
