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ID: ALA1983255
Max Phase: Preclinical
Molecular Formula: C20H24N4O
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccccc1CCc1cccc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C20H24N4O/c1-2-3-13-25-17-10-5-4-7-14(17)11-12-15-8-6-9-16-18(15)19(21)24-20(22)23-16/h4-10H,2-3,11-13H2,1H3,(H4,21,22,23,24)
Standard InChI Key: GTIZMZIBMPMTQN-UHFFFAOYSA-N
Associated Targets(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: 336.44 | Molecular Weight (Monoisotopic): 336.1950 | AlogP: 3.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.42 | CX LogP: 4.74 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
