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

ID: ALA4449942

PubChem CID: 138471311

Max Phase: Preclinical

Molecular Formula: C21H19N3O2

Molecular Weight: 345.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1

Standard InChI:  InChI=1S/C21H19N3O2/c22-15-16-4-8-19(9-5-16)25-12-13-26-20-3-1-2-18(14-20)24-11-10-23-21(24)17-6-7-17/h1-5,8-11,14,17H,6-7,12-13H2

Standard InChI Key:  AZJIYOCNWUEQAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   17.0523  -11.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0511  -12.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592  -12.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689  -12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4660  -11.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7574  -11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1722  -11.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8814  -11.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -11.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2968  -11.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0030  -11.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083  -11.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4139  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4113  -10.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6971  -10.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9943  -10.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3485  -11.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2628  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4635  -10.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550  -11.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4324  -12.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1175  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8231   -9.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871  -13.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865  -13.2344    0.0000 C   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
 25 22  1  0
 26 25  1  0
 22 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4449942

   ---

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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 4.08

#Rotatable Bonds: 7

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: 6.34

CX LogP: 3.98

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.56

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