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ID: ALA1439165
Max Phase: Preclinical
Molecular Formula: C20H24N4O3
Molecular Weight: 368.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC(C)CC3)nc(C)n12
Standard InChI: InChI=1S/C20H24N4O3/c1-13-7-9-22(10-8-13)19(25)12-23-20(26)17-11-15-16(24(17)14(2)21-23)5-4-6-18(15)27-3/h4-6,11,13H,7-10,12H2,1-3H3
Standard InChI Key: BMAJPKDTRBOYFF-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 |
|---|
Properties
| Molecular Weight: 368.44 | Molecular Weight (Monoisotopic): 368.1848 | AlogP: 2.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
