7-methoxy-3-methyl-2-(2-(4-(trifluoromethoxy)phenyl)pyridin-4-yl)quinolin-4(1H)-one

ID: ALA3740357

Chembl Id: CHEMBL3740357

PubChem CID: 127038423

Max Phase: Preclinical

Molecular Formula: C23H17F3N2O3

Molecular Weight: 426.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(=O)c(C)c(-c3ccnc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1

Standard InChI:  InChI=1S/C23H17F3N2O3/c1-13-21(28-20-12-17(30-2)7-8-18(20)22(13)29)15-9-10-27-19(11-15)14-3-5-16(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)

Standard InChI Key:  GDNWFIQEVYBGSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740357

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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

Calculated Properties

Molecular Weight: 426.39

Molecular Weight (Monoisotopic): 426.1191

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.42

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.58

References

1. Charoensutthivarakul S, David Hong W, Leung SC, Gibbons PD, Bedingfield PTP, Nixon GL, Lawrenson AS, Berry NG, Ward SA, Biagini GA, O'Neill PM.  (2015)  2-Pyridylquinoloneantimalarials with improved antimalarial activity and physicochemical properties,  6  (7): [10.1039/C5MD00062A]

2. Lin H,Luengo JI.  (2020)  Exploiting binding-site arginines in drug design: Recent examples.,  30  (19.0): [PMID:32730944] [10.1016/j.bmcl.2020.127442]

Source

Source(1):

• Scientific Literature