8-Chloro-N6-(3-nitro-4-(trifluoromethyl)benzylidene)quinoline-6,7-diamine

ID: ALA3317511

Chembl Id: CHEMBL3317511

PubChem CID: 118708177

Max Phase: Preclinical

Molecular Formula: C17H10ClF3N4O2

Molecular Weight: 394.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(/N=C/c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)cc2cccnc2c1Cl

Standard InChI:  InChI=1S/C17H10ClF3N4O2/c18-14-15(22)12(7-10-2-1-5-23-16(10)14)24-8-9-3-4-11(17(19,20)21)13(6-9)25(26)27/h1-8H,22H2/b24-8+

Standard InChI Key:  BINLLJWSGNDLAX-KTZMUZOWSA-N

Alternative Forms

1. Parent:

   

   ALA3317511

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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: 394.74

Molecular Weight (Monoisotopic): 394.0444

AlogP: 5.15

#Rotatable Bonds: 3

Polar Surface Area: 94.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -1.31

References

1. Loddo R, Briguglio I, Corona P, Piras S, Loriga M, Paglietti G, Carta A, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P..  (2014)  Synthesis and antiviral activity of new phenylimidazopyridines and N-benzylidenequinolinamines derived by molecular simplification of phenylimidazo[4,5-g]quinolines.,  84  [PMID:25014745] [10.1016/j.ejmech.2014.07.011]

Source

Source(1):

• Scientific Literature