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ID: ALA1867881
Max Phase: Preclinical
Molecular Formula: C20H28N2O
Molecular Weight: 312.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC(O)CC1=CCC1C2CCC2(C)C3=NN=CC3CC12
Standard InChI: InChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11-12,14-17,23H,4-10H2,1-2H3
Standard InChI Key: ZOWUNTLIFRDPAL-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: 312.46 | Molecular Weight (Monoisotopic): 312.2202 | AlogP: 3.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 44.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 1.99 |
References
| 1. PubChem BioAssay data set, |
