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ID: ALA311846
Max Phase: Preclinical
Molecular Formula: C19H21NO4
Molecular Weight: 327.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C19H21NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-8,10-11,15H,9H2,1-4H3
Standard InChI Key: SBMZSVIBRCQFRR-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
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Associated Targets(non-human)
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 327.38 | Molecular Weight (Monoisotopic): 327.1471 | AlogP: 3.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.04 |
References
| 1. Cushman M, Nagarathnam D, Gopal D, He HM, Lin CM, Hamel E.. (1992) Synthesis and evaluation of analogues of (Z)-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethene as potential cytotoxic and antimitotic agents., 35 (12): [PMID:1613753] [10.1021/jm00090a021] |
| 2. PubChem BioAssay data set, |
Source
Source(2):