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2-(2-fluoropyridin-4-yl)-4H-thiazolo[5',4':4,5]-pyrrolo[3,2-c]pyridine ID: ALA5091624
Chembl Id: CHEMBL5091624
PubChem CID: 139365305
Max Phase: Preclinical
Molecular Formula: C13H7FN4S
Molecular Weight: 270.29
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1
Standard InChI: InChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H
Standard InChI Key: FZEZSALLNCVUHE-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Calculated Properties Molecular Weight: 270.29Molecular Weight (Monoisotopic): 270.0375AlogP: 3.37#Rotatable Bonds: 1Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.26CX Basic pKa: 7.74CX LogP: 2.35CX LogD: 1.93Aromatic Rings: 4Heavy Atoms: 19QED Weighted: 0.54Np Likeness Score: -1.42
References 1. Kroth H, Oden F, Serra AM, Molette J, Mueller A, Berndt M, Capotosti F, Gabellieri E, Schmitt-Willich H, Hickman D, Pfeifer A, Dinkelborg L, Stephens A.. (2021) Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core., 52 [PMID:34839158 ] [10.1016/j.bmc.2021.116528 ]