6-((4-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)methyl)-5-chloro-2-(thiophen-2-yl)-7,8-dihydroquinoline

ID: ALA4532462

PubChem CID: 155546895

Max Phase: Preclinical

Molecular Formula: C24H15ClF6N4S

Molecular Weight: 540.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H15ClF6N4S/c25-22-13(3-5-18-17(22)4-6-19(32-18)21-2-1-7-36-21)11-35-12-20(33-34-35)14-8-15(23(26,27)28)10-16(9-14)24(29,30)31/h1-2,4,6-10,12H,3,5,11H2

Standard InChI Key:  YVJRCJSOVBHUQI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532462

   ---

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: 540.92

Molecular Weight (Monoisotopic): 540.0610

AlogP: 7.70

#Rotatable Bonds: 4

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.21

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.42

References

1. Marvadi SK, Krishna VS, Sinegubova EO, Volobueva AS, Esaulkova YL, Muryleva AA, Tentler DG, Sriram D, Zarubaev VV, Kantevari S..  (2019)  5-Chloro-2-thiophenyl-1,2,3-triazolylmethyldihydroquinolines as dual inhibitors of Mycobacterium tuberculosis and influenza virus: Synthesis and evaluation.,  29  (18): [PMID:31375291] [10.1016/j.bmcl.2019.07.040]

Source

Source(1):

• Scientific Literature