3-chloro-4-(2-(3-(2-methyl-1H-imidazol-1-yl)phenoxy)ethoxy)benzonitrile

ID: ALA4468997

PubChem CID: 138471352

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O2

Molecular Weight: 353.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1

Standard InChI:  InChI=1S/C19H16ClN3O2/c1-14-22-7-8-23(14)16-3-2-4-17(12-16)24-9-10-25-19-6-5-15(13-21)11-18(19)20/h2-8,11-12H,9-10H2,1H3

Standard InChI Key:  WJVPADFVXZPWNZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6912   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -3.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -4.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9358   -2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472   -2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0502   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3360   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -2.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -0.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3484   -3.6884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  1 17  1  0
 21 22  1  0
 23 24  3  0
 14 23  1  0
 12 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4468997

   ---

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: 353.81

Molecular Weight (Monoisotopic): 353.0931

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 60.07

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 3.81

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -2.16

References

1. Kargbo RB..  (2019)  Treatment of Cancers by Inhibition of Isoprenylcysteine Carboxyl Methyltransferase.,  10  (7): [PMID:31312402] [10.1021/acsmedchemlett.9b00269]

Source

Source(1):

• Scientific Literature