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ID: ALA2207632
Max Phase: Preclinical
Molecular Formula: C24H24N2O
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
Standard InChI: InChI=1S/C24H24N2O/c1-3-19-17-20(22-10-6-4-5-9-21(19)22)18-25-13-15-26(16-14-25)23-11-7-8-12-24(23)27-2/h1,4-12,17H,13-16,18H2,2H3
Standard InChI Key: HNCOLMVXXZHGHT-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: 356.47 | Molecular Weight (Monoisotopic): 356.1889 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 4.64 | CX LogD: 3.98 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
References
| 1. Löber S, Hübner H, Buschauer A, Sanna F, Argiolas A, Melis MR, Gmeiner P.. (2012) Novel azulene derivatives for the treatment of erectile dysfunction., 22 (23): [PMID:23099096] [10.1016/j.bmcl.2012.09.064] |
