ID: ALA443236

Max Phase: Preclinical

Molecular Formula: C15H14Cl2O4

Molecular Weight: 329.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)C1(CCCC1)C2

Standard InChI:  InChI=1S/C15H14Cl2O4/c16-12-9(21-7-10(18)19)5-8-6-15(3-1-2-4-15)14(20)11(8)13(12)17/h5H,1-4,6-7H2,(H,18,19)

Standard InChI Key:  BRWBFVPXRMAQID-UHFFFAOYSA-N

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

Properties

Molecular Weight: 329.18

Molecular Weight (Monoisotopic): 328.0269

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.06

CX Basic pKa:

CX LogP: 3.89

CX LogD: 0.42

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: 0.29

References

1. Woltersdorf OW, deSolms SJ, Cragoe EJ..  (1981)  (Acylaryloxy)acetic acid diuretics. 4. Indeno[5,4-b]furan-2-carboxylic acids.,  24  (7): [PMID:7277396] [10.1021/jm00139a020]

2. 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