Quinphen

ID: ALA4776753

PubChem CID: 11371522

Max Phase: Preclinical

Molecular Formula: C16H13ClN2

Molecular Weight: 268.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1ccccc1)c1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C16H13ClN2/c1-19(13-5-3-2-4-6-13)16-9-10-18-15-11-12(17)7-8-14(15)16/h2-11H,1H3

Standard InChI Key:  UNBAKFOJVCOWDA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.9030   -6.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -7.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -7.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6145   -6.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3295   -6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452   -7.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -7.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551   -6.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205   -8.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666   -6.1941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -9.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539  -10.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7668   -9.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -9.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439   -8.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  9 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776753

   7-chloro-N-methyl-N-phenylquinolin-4-amine

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: 268.75

Molecular Weight (Monoisotopic): 268.0767

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 4.40

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.23

References

1. Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC.  (2020)  Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.,  207  [PMID:32977218] [10.1016/j.ejmech.2020.112797]

Source

Source(1):

• Scientific Literature