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ID: ALA4785381
Max Phase: Preclinical
Molecular Formula: C20H20O3S
Molecular Weight: 340.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\c2sc3ccccc3c2C)cc(OC)c1OC
Standard InChI: InChI=1S/C20H20O3S/c1-13-15-7-5-6-8-19(15)24-18(13)10-9-14-11-16(21-2)20(23-4)17(12-14)22-3/h5-12H,1-4H3/b10-9-
Standard InChI Key: JXDDZSKCCIYQBK-KTKRTIGZSA-N
Associated Targets(Human)
Tubulin 5180 Activities
MES-SA/Dx5 643 Activities
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RL 305 Activities
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A2780 11979 Activities
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MIA PaCa-2 5949 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 340.44 | Molecular Weight (Monoisotopic): 340.1133 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.40 |
References
| 1. Faouzi A,Arnaud A,Bancet A,Barette C,Preto J,Do CV,Jordheim LP,Bousfiha Z,Nguyen TTB,Verrière M,Farce A,Fauvarque MO,Barret R,Lomberget T. (2021) Combretastatin A-4 sulfur-containing heterocyclic derivatives: Synthesis, antiproliferative activities and molecular docking studies., 215 [PMID:33618157] [10.1016/j.ejmech.2021.113275] |
Source
Source(1):