ID: ALA5268957

Max Phase: Preclinical

Molecular Formula: C21H19FN4O5S

Molecular Weight: 458.47

Associated Items:

Representations

Canonical SMILES:  N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccccc3F)CC1)COC2=O

Standard InChI:  InChI=1S/C21H19FN4O5S/c22-17-4-2-1-3-14(17)12-32(29,30)25-20(27)13-5-7-26(8-6-13)19-15(10-23)9-16-18(24-19)11-31-21(16)28/h1-4,9,13H,5-8,11-12H2,(H,25,27)

Standard InChI Key:  BRRMNXCSPDJKRY-UHFFFAOYSA-N

Associated Targets(Human)

Homo sapiens 32628 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 458.47Molecular Weight (Monoisotopic): 458.1060AlogP: 1.63#Rotatable Bonds: 5
Polar Surface Area: 129.46Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.97CX Basic pKa: 0.62CX LogP: 1.72CX LogD: 0.78
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.67Np Likeness Score: -1.44

References

1. Kong D, Xue T, Guo B, Cheng J, Liu S, Wei J, Lu Z, Liu H, Gong G, Lan T, Hu W, Hu W, Yang Y..  (2019)  Optimization of P2Y12 Antagonist Ethyl 6-(4-((Benzylsulfonyl)carbamoyl)piperidin-1-yl)-5-cyano-2-methylnicotinate (AZD1283) Led to the Discovery of an Oral Antiplatelet Agent with Improved Druglike Properties.,  62  (6.0): [PMID:30843696] [10.1021/acs.jmedchem.8b01971]

Source