ID: ALA169061

Max Phase: Preclinical

Molecular Formula: C16H17ClO5

Molecular Weight: 324.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H17ClO5/c1-4-16(5-2)14(20)9-6-10(22-7-11(18)19)8(3)13(17)12(9)15(16)21/h6H,4-5,7H2,1-3H3,(H,18,19)

Standard InChI Key:  VWNAXXKPCDRKSL-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: 324.76

Molecular Weight (Monoisotopic): 324.0765

AlogP: 3.30

#Rotatable Bonds: 5

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: 3.06

CX Basic pKa:

CX LogP: 3.63

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: 0.23

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