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ID: ALA310925
Max Phase: Preclinical
Molecular Formula: C18H22O3S
Molecular Weight: 318.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCc2ccc(SC)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H22O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h7-12H,5-6H2,1-4H3
Standard InChI Key: FOQUKOSUXVRFLJ-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HT-29 80576 Activities
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SK-MEL-5 47095 Activities
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Associated Targets(non-human)
Bos taurus 956 Activities
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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: 318.44 | Molecular Weight (Monoisotopic): 318.1290 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -0.19 |
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] |
Source
Source(1):