| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193322
Max Phase: Preclinical
Molecular Formula: C24H21FN2O4S
Molecular Weight: 452.51
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)cn23)cc(OC)c1OC
Standard InChI: InChI=1S/C24H21FN2O4S/c1-14-13-27-18(22(26-24(27)32-14)15-5-7-17(25)8-6-15)9-10-19(28)16-11-20(29-2)23(31-4)21(12-16)30-3/h5-13H,1-4H3/b10-9+
Standard InChI Key: OKCSEIZNHKOFSY-MDZDMXLPSA-N
Associated Targets(Human)
SK-MEL-5 47095 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 452.51 | Molecular Weight (Monoisotopic): 452.1206 | AlogP: 5.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.03 |
References
| 1. Sbenati RM, Semreen MH, Semreen AM, Shehata MK, Alsaghir FM, El-Gamal MI.. (2021) Evaluation of imidazo[2,1-b]thiazole-based anticancer agents in one decade (2011-2020): Current status and future prospects., 29 [PMID:33316752] [10.1016/j.bmc.2020.115897] |
Source
Source(1):