ID: ALA304867
Chembl Id: CHEMBL304867
PubChem CID: 14537244
Max Phase: Preclinical
Molecular Formula: C23H19NO2
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C23H19NO2/c1-25-20-12-8-18(9-13-20)23(19-10-14-21(26-2)15-11-19)22(16-24)17-6-4-3-5-7-17/h3-15H,1-2H3
Standard InChI Key: RQZZPWWADAMYCL-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 341.41 | Molecular Weight (Monoisotopic): 341.1416 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.15 |
| 1. Bignon E, Pons M, Crastes de Paulet AC, Doré JC, Gilbert J, Abecassis J, Miquel JF, Ojasoo T, Raynaud JP.. (1989) Effect of triphenylacrylonitrile derivatives on estradiol-receptor binding and on human breast cancer cell growth., 32 (9): [PMID:2769681] [10.1021/jm00129a013] |
| 2. Doré JC, Gilbert J, Bignon E, Crastes de Paulet A, Ojasoo T, Pons M, Raynaud JP, Miquel JF.. (1992) Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicated in estrogen receptor binding, protein kinase C activity, and MCF7 cell proliferation., 35 (3): [PMID:1738150] [10.1021/jm00081a021] |
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