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

ID: ALA4752237

Chembl Id: CHEMBL4752237

PubChem CID: 142451571

Max Phase: Preclinical

Molecular Formula: C29H33BrClN3O3

Molecular Weight: 586.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1

Standard InChI:  InChI=1S/C29H33BrClN3O3/c1-3-19-7-6-14-34(17-19)28-18(2)27(23-15-21(30)11-12-25(23)33-28)29(37)32-16-20(10-13-26(35)36)22-8-4-5-9-24(22)31/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36)

Standard InChI Key:  ZJUNBYODVQMUCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752237

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.96

Molecular Weight (Monoisotopic): 585.1394

AlogP: 6.96

#Rotatable Bonds: 9

Polar Surface Area: 82.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: 3.46

CX LogP: 7.01

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.83

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]

2. 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]

3. 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]

4. 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

Source(1):

• Scientific Literature