ID: ALA4072550

Max Phase: Preclinical

Molecular Formula: C20H21FN2S

Molecular Weight: 340.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)c1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1

Standard InChI:  InChI=1S/C20H21FN2S/c1-13(2)16-5-7-22-10-14(16)11-23-8-6-17-18-9-15(21)3-4-19(18)24-20(17)12-23/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3

Standard InChI Key:  YETBHUJUNNUVEL-UHFFFAOYSA-N

Associated Targets(non-human)

Cytochrome P450 17A1 516 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 340.47Molecular Weight (Monoisotopic): 340.1409AlogP: 5.12#Rotatable Bonds: 3
Polar Surface Area: 16.13Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.56CX LogP: 4.86CX LogD: 4.80
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.66Np Likeness Score: -1.50

References

1. Wang M, Fang Y, Gu S, Chen F, Zhu Z, Sun X, Zhu J..  (2017)  Discovery of novel 1,2,3,4-tetrahydrobenzo[4, 5]thieno[2, 3-c]pyridine derivatives as potent and selective CYP17 inhibitors.,  132  [PMID:28350999] [10.1016/j.ejmech.2017.03.037]

Source