ID: ALA1207972

Max Phase: Preclinical

Molecular Formula: C20H14Cl2FNO3

Molecular Weight: 406.24

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1

Standard InChI:  InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)

Standard InChI Key:  HJPAXYLYYQIFCK-UHFFFAOYSA-N

Associated Targets(non-human)

Prostanoid EP1 receptor 301 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasma 6361 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Liver 8163 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Thromboxane A2 receptor 37 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Prostanoid EP4 receptor 338 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Prostanoid EP3 receptor 495 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Prostanoid EP2 receptor 304 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: 406.24Molecular Weight (Monoisotopic): 405.0335AlogP: 5.40#Rotatable Bonds: 6
Polar Surface Area: 59.42Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 0.99CX Basic pKa: 5.07CX LogP: 4.36CX LogD: 2.40
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.60Np Likeness Score: -1.21

References

1. Downey JD, Saleh SA, Bridges TM, Morrison RD, Daniels JS, Lindsley CW, Breyer RM..  (2013)  Development of an in vivo active, dual EP1 and EP3 selective antagonist based on a novel acyl sulfonamide bioisostere.,  23  (1): [PMID:23218714] [10.1016/j.bmcl.2012.11.046]
2. Tess DA,Eng H,Kalgutkar AS,Litchfield J,Edmonds DJ,Griffith DA,Varma MVS.  (2020)  Predicting the Human Hepatic Clearance of Acidic and Zwitterionic Drugs.,  63  (20): [PMID:32985885] [10.1021/acs.jmedchem.0c01033]

Source