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ID: ALA4289644
Max Phase: Preclinical
Molecular Formula: C23H14Cl2F3N3S
Molecular Weight: 492.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(/C=N/N=c2/scc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
Standard InChI: InChI=1S/C23H14Cl2F3N3S/c24-17-10-11-19(20(25)12-17)21-14-32-22(31(21)18-4-2-1-3-5-18)30-29-13-15-6-8-16(9-7-15)23(26,27)28/h1-14H/b29-13+,30-22+
Standard InChI Key: LPFVVOYTWQIJNP-NTLPUOOVSA-N
Associated Targets(Human)
NCI-H292 733 Activities
HEp-2 3859 Activities
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HT-29 80576 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 492.35 | Molecular Weight (Monoisotopic): 491.0238 | AlogP: 7.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.65 | 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: 0.44 | CX LogP: 7.54 | CX LogD: 7.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -1.67 |
References
| 1. de Santana TI, Barbosa MO, Gomes PATM, da Cruz ACN, da Silva TG, Leite ACL.. (2018) Synthesis, anticancer activity and mechanism of action of new thiazole derivatives., 144 [PMID:29329071] [10.1016/j.ejmech.2017.12.040] |
Source
Source(1):