(+/-)-5-({[6-Bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinolin-4-yl]carbonyl}amino)-4-(2-chlorophenyl)pentanoic acid

ID: ALA4741813

Chembl Id: CHEMBL4741813

PubChem CID: 142451618

Max Phase: Preclinical

Molecular Formula: C25H23BrClF2N3O3

Molecular Weight: 566.83

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl

Standard InChI:  InChI=1S/C25H23BrClF2N3O3/c1-14-22(18-10-16(26)7-8-20(18)31-23(14)32-12-25(28,29)13-32)24(35)30-11-15(6-9-21(33)34)17-4-2-3-5-19(17)27/h2-5,7-8,10,15H,6,9,11-13H2,1H3,(H,30,35)(H,33,34)

Standard InChI Key:  JNIAUCQZXXOWLB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4741813

    ---

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGFR Tclin Prostanoid FP receptor (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 566.83Molecular Weight (Monoisotopic): 565.0579AlogP: 5.79#Rotatable Bonds: 8
Polar Surface Area: 82.53Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.19CX Basic pKa: 3.37CX LogP: 5.91CX LogD: 3.17
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.36Np Likeness Score: -0.73

References

1. Beck H,Thaler T,Meibom D,Meininghaus M,Jörißen H,Dietz L,Terjung C,Bairlein M,von Bühler CJ,Anlauf S,Fürstner C,Stellfeld T,Schneider D,Gericke KM,Buyck T,Lovis K,Münster U,Anlahr J,Kersten E,Levilain G,Marossek V,Kast R.  (2020)  Potent and Selective Human Prostaglandin F (FP) Receptor Antagonist (BAY-6672) for the Treatment of Idiopathic Pulmonary Fibrosis (IPF).,  63  (20.0): [PMID:32969660] [10.1021/acs.jmedchem.0c00834]

Source