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ID: ALA4753697
Max Phase: Preclinical
Molecular Formula: C19H18O4S
Molecular Weight: 342.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\c2cc3cc(O)ccc3s2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H18O4S/c1-21-16-8-12(9-17(22-2)19(16)23-3)4-6-15-11-13-10-14(20)5-7-18(13)24-15/h4-11,20H,1-3H3/b6-4-
Standard InChI Key: NQCQGSWMGDZYGE-XQRVVYSFSA-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: 342.42 | Molecular Weight (Monoisotopic): 342.0926 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 0.00 |
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):