2-(6,7-dichloro-2-ethyl-2-methyl-1-oxo-3-phenyl-2,3-dihydro-1H-inden-5-yloxy)acetic acid

ID: ALA3278486

Chembl Id: CHEMBL3278486

PubChem CID: 12395623

Max Phase: Preclinical

Molecular Formula: C20H18Cl2O4

Molecular Weight: 393.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(C)C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)C1c1ccccc1

Standard InChI:  InChI=1S/C20H18Cl2O4/c1-3-20(2)16(11-7-5-4-6-8-11)12-9-13(26-10-14(23)24)17(21)18(22)15(12)19(20)25/h4-9,16H,3,10H2,1-2H3,(H,23,24)

Standard InChI Key:  XYFTUMFEDXIWIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3278486

   (1-Oxo-2-ethyl-2-methyl-3-phenyl-6,7-dichloro-5-indanyloxy)acetic Acid

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: 393.27

Molecular Weight (Monoisotopic): 392.0582

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 5.33

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: 0.48

References

1. Woltersdorf OW, deSolms SJ, Schultz EM, Cragoe EJ..  (1977)  (Acylaryloxy)acetic acid diuretics. 1. (2-Alkyl- and 2,2-dialkyl-1-oxo-5-indanyloxy)acetic acids.,  20  (11): [PMID:915900] [10.1021/jm00221a010]

Source

Source(1):

• Scientific Literature