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ID: ALA4796517
Max Phase: Preclinical
Molecular Formula: C18H11BrF2N2O4S
Molecular Weight: 469.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1c(F)cc(Br)cc1F
Standard InChI: InChI=1S/C18H11BrF2N2O4S/c19-10-6-12(20)16(13(21)7-10)22-15(24)8-27-11-3-1-9(2-4-11)5-14-17(25)23-18(26)28-14/h1-7H,8H2,(H,22,24)(H,23,25,26)/b14-5-
Standard InChI Key: QVMVIVHUCNEFHE-RZNTYIFUSA-N
Associated Targets(Human)
HOP-62 47048 Activities
PC-3 62116 Activities
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MCF7 126967 Activities
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K562 73714 Activities
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KB 17409 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: 469.26 | Molecular Weight (Monoisotopic): 467.9591 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.50 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.68 |
References
| 1. Joshi H,Patil V,Tilekar K,Upadhyay N,Gota V,Ramaa CS. (2020) Benzylidene thiazolidinediones: Synthesis, in vitro investigations of antiproliferative mechanisms and in vivo efficacy determination in combination with Imatinib., 30 (23.0): [PMID:32961322] [10.1016/j.bmcl.2020.127561] |
Source
Source(1):