ID: ALA169093

Max Phase: Preclinical

Molecular Formula: C18H19ClO5

Molecular Weight: 350.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCC(=O)O)cc2c(c1Cl)C(=O)C(C)(C1CCCC1)C2=O

Standard InChI:  InChI=1S/C18H19ClO5/c1-9-12(24-8-13(20)21)7-11-14(15(9)19)17(23)18(2,16(11)22)10-5-3-4-6-10/h7,10H,3-6,8H2,1-2H3,(H,20,21)

Standard InChI Key:  MLMSBCVRDXACQF-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: 350.80

Molecular Weight (Monoisotopic): 350.0921

AlogP: 3.69

#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: 3.06

CX Basic pKa:

CX LogP: 3.90

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: 0.51

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