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ID: ALA3589316
Max Phase: Preclinical
Molecular Formula: C23H15BrFN3O2S2
Molecular Weight: 528.43
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Fc1ccccc1-c1csc(N2N=C(c3cccs3)CC2c2cc3c(cc2Br)OCO3)n1
Standard InChI: InChI=1S/C23H15BrFN3O2S2/c24-15-9-21-20(29-12-30-21)8-14(15)19-10-17(22-6-3-7-31-22)27-28(19)23-26-18(11-32-23)13-4-1-2-5-16(13)25/h1-9,11,19H,10,12H2
Standard InChI Key: ZZBLKWCGUSDZIL-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Properties Molecular Weight: 528.43Molecular Weight (Monoisotopic): 526.9773AlogP: 6.86#Rotatable Bonds: 4Polar Surface Area: 46.95Molecular Species: NEUTRALHBA: 7HBD: 0#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 2.84CX LogP: 7.24CX LogD: 7.24Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.29Np Likeness Score: -1.61
References 1. Shahavar Sulthana S, Arul Antony S, Balachandran C, Syed Shafi S.. (2015) Thiophene and benzodioxole appended thiazolyl-pyrazoline compounds: Microwave assisted synthesis, antimicrobial and molecular docking studies., 25 (14): [PMID:26028159 ] [10.1016/j.bmcl.2015.05.033 ]
