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

ID: ALA4784864

Chembl Id: CHEMBL4784864

PubChem CID: 142451544

Max Phase: Preclinical

Molecular Formula: C28H31BrClN3O3

Molecular Weight: 572.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl

Standard InChI:  InChI=1S/C28H31BrClN3O3/c1-18-26(28(36)31-17-19(10-13-25(34)35)21-8-4-5-9-23(21)30)22-16-20(29)11-12-24(22)32-27(18)33-14-6-2-3-7-15-33/h4-5,8-9,11-12,16,19H,2-3,6-7,10,13-15,17H2,1H3,(H,31,36)(H,34,35)

Standard InChI Key:  SMCHMYOBOYNGOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784864

   ---

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: 572.93

Molecular Weight (Monoisotopic): 571.1237

AlogP: 6.72

#Rotatable Bonds: 8

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: 6.65

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.84

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]

Source

Source(1):

• Scientific Literature