ID: ALA353410

Max Phase: Preclinical

Molecular Formula: C14H12Cl2O5

Molecular Weight: 331.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(C)C(=O)c2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O

Standard InChI:  InChI=1S/C14H12Cl2O5/c1-3-14(2)12(19)6-4-7(21-5-8(17)18)10(15)11(16)9(6)13(14)20/h4H,3,5H2,1-2H3,(H,17,18)

Standard InChI Key:  XDXSTWNRNGNHIG-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: 331.15

Molecular Weight (Monoisotopic): 330.0062

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.86

CX Basic pKa:

CX LogP: 3.28

CX LogD: -0.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.29

References

1. Woltersdorf OW, deSolms SJ, Stokker GE, Cragoe EJ..  (1984)  (Acylaryloxy)acetic acid diuretics. 5. [(2-Alkyl- and 2,2-disubstituted-1,3-dioxo-5-indanyl)oxy]acetic acids.,  27  (7): [PMID:6737427] [10.1021/jm00373a005]

Source

Source(1):

• Scientific Literature