ID: ALA156108

Max Phase: Preclinical

Molecular Formula: C17H8Cl5NO4

Molecular Weight: 467.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2cc(OCc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2c1O

Standard InChI:  InChI=1S/C17H8Cl5NO4/c18-11-9(12(19)14(21)15(22)13(11)20)5-27-6-1-2-7-10(3-6)23-4-8(16(7)24)17(25)26/h1-4H,5H2,(H,23,24)(H,25,26)

Standard InChI Key:  UHFJYZJYSZTRNV-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: 467.52

Molecular Weight (Monoisotopic): 464.8896

AlogP: 6.48

#Rotatable Bonds: 4

Polar Surface Area: 79.65

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.76

CX Basic pKa: 1.56

CX LogP: 6.72

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -0.47

References

1. Coats EA, Shah KJ, Milstein SR, Genther CS, Nene DM, Roesener J, Schmidt J, Pleiss M, Wagner E, Baker JK..  (1982)  4-hydroxyquinoline-3-carboxylic acids as inhibitors of cell respiration. 2. Quantitative structure-activity relationship of dehydrogenase enzyme and Ehrlich ascites tumor cell inhibitions.,  25  (1): [PMID:7086823] [10.1021/jm00343a011]

Source

Source(1):

• Scientific Literature