ID: ALA2447936
Max Phase: Preclinical
Molecular Formula: C29H23NO2
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1
Standard InChI: InChI=1S/C29H23NO2/c31-27(23-10-4-1-5-11-23)21-18-22-16-19-26(20-17-22)30-29(32)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,28H,(H,30,32)/b21-18+
Standard InChI Key: QFLBUJXYLQQSGF-DYTRJAOYSA-N
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: 417.51 | Molecular Weight (Monoisotopic): 417.1729 | AlogP: 6.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 6.64 | CX LogD: 6.64 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.56 |
References
| 1. Unpublished dataset, |
Source
Source(1):