4-{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propane-1-sulfonyl]-phenyl}-4-oxo-butyric acid (L-648,051)

ID: ALA282253

Chembl Id: CHEMBL282253

Cas Number: 91541-18-3

PubChem CID: 122010

Max Phase: Preclinical

Molecular Formula: C24H28O8S

Molecular Weight: 476.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: L-648051 | 91541-18-3|L 648051|L-648051|4-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl)sulfonyl)-gamma-oxobenzenebutanoic acid|4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfonyl}phenyl)-4-oxobutanoic acid|0LGZ40MB45|4-Apsob|4-(4-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl)sulfonyl)phenyl)-4-oxobutanoic acid|UNII-0LGZ40MB45|SCHEMBL157166|CHEMBL282253|DTXSID50238619|ZAKKEARLDPTRLX-UHFFFAOYSA-N|AKOS030530731|4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutaShow More⌵

Canonical SMILES:  CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)

Standard InChI Key:  ZAKKEARLDPTRLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA282253

   L-648051

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.55

Molecular Weight (Monoisotopic): 476.1505

AlogP: 3.84

#Rotatable Bonds: 13

Polar Surface Area: 135.04

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.06

CX Basic pKa: ┄

CX LogP: 3.36

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.42

References

1. Shaw A, Krell RD..  (1991)  Peptide leukotrienes: current status of research.,  34  (4): [PMID:1849993] [10.1021/jm00108a001]

2. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M..  (1989)  3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists.,  32  (8): [PMID:2547071] [10.1021/jm00128a028]

3. Brooks CD, Summers JB..  (1996)  Modulators of leukotriene biosynthesis and receptor activation.,  39  (14): [PMID:8709092] [10.1021/jm960088k]

Source

Source(1):

• Scientific Literature