3-(5-(2-nitrophenyl)furan-2-yl)benzo[f]quinoline-1-carboxylic acid

ID: ALA4553877

Chembl Id: CHEMBL4553877

Cas Number: 6255-38-5

PubChem CID: 1026767

Max Phase: Preclinical

Molecular Formula: C24H14N2O5

Molecular Weight: 410.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc2ccc3ccccc3c12

Standard InChI:  InChI=1S/C24H14N2O5/c27-24(28)17-13-19(25-18-10-9-14-5-1-2-6-15(14)23(17)18)22-12-11-21(31-22)16-7-3-4-8-20(16)26(29)30/h1-13H,(H,27,28)

Standard InChI Key:  KADFNFMILGHRCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553877

   3-[5-(2-Nitrophenyl)furan-2-yl]benzo[f]quinoline-1-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.39

Molecular Weight (Monoisotopic): 410.0903

AlogP: 5.92

#Rotatable Bonds: 4

Polar Surface Area: 106.47

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.53

CX Basic pKa:

CX LogP: 5.38

CX LogD: 2.01

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -0.85

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature