| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4764148
Max Phase: Preclinical
Molecular Formula: C21H20N2O3S
Molecular Weight: 380.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C2=NCCN=C2c2cc3ccccc3s2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H20N2O3S/c1-24-15-10-14(11-16(25-2)21(15)26-3)19-20(23-9-8-22-19)18-12-13-6-4-5-7-17(13)27-18/h4-7,10-12H,8-9H2,1-3H3
Standard InChI Key: HQBDLBXSEMQRMQ-UHFFFAOYSA-N
Associated Targets(Human)
MES-SA/Dx5 643 Activities
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: 380.47 | Molecular Weight (Monoisotopic): 380.1195 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.29 |
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):