ID: ALA157580

Max Phase: Preclinical

Molecular Formula: C18H15NO5

Molecular Weight: 325.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2cc(OCCOc3ccccc3)ccc2c1O

Standard InChI:  InChI=1S/C18H15NO5/c20-17-14-7-6-13(10-16(14)19-11-15(17)18(21)22)24-9-8-23-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)

Standard InChI Key:  KVEZHVPJOSNHIW-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: 325.32

Molecular Weight (Monoisotopic): 325.0950

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 88.88

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.76

CX Basic pKa: 1.56

CX LogP: 3.62

CX LogD: 0.25

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.64

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