ID: ALA160792

Max Phase: Preclinical

Molecular Formula: C17H12BrNO4

Molecular Weight: 374.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cnc2cc(OCc3ccc(Br)cc3)ccc2c1O

Standard InChI:  InChI=1S/C17H12BrNO4/c18-11-3-1-10(2-4-11)9-23-12-5-6-13-15(7-12)19-8-14(16(13)20)17(21)22/h1-8H,9H2,(H,19,20)(H,21,22)

Standard InChI Key:  SWTMBXHEWHOJEQ-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: 374.19

Molecular Weight (Monoisotopic): 372.9950

AlogP: 3.98

#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: 4.47

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

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