ID: ALA160455

Max Phase: Preclinical

Molecular Formula: C21H15NO4

Molecular Weight: 345.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2cc(OCc3ccc4ccccc4c3)ccc2c1O

Standard InChI:  InChI=1S/C21H15NO4/c23-20-17-8-7-16(10-19(17)22-11-18(20)21(24)25)26-12-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,12H2,(H,22,23)(H,24,25)

Standard InChI Key:  QUXDLMJXPRKFCH-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: 345.35

Molecular Weight (Monoisotopic): 345.1001

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 79.65

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.76

CX Basic pKa: 1.56

CX LogP: 4.69

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.48

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