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

ID: ALA4446048

PubChem CID: 138471402

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C)c1

Standard InChI:  InChI=1S/C20H19N3O3/c1-15-22-8-9-23(15)17-4-3-5-18(13-17)25-10-11-26-19-7-6-16(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3

Standard InChI Key:  MYLHNIBKADVMPD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.1183   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1172   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5349   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8234   -2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2382   -2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9475   -2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6536   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3629   -2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0690   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7743   -2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4800   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4773   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7631   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0604   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145   -2.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211   -2.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6681   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984   -3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1836   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8892   -0.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7754   -3.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0683   -4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446048

   ---

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: 349.39

Molecular Weight (Monoisotopic): 349.1426

AlogP: 3.52

#Rotatable Bonds: 7

Polar Surface Area: 69.30

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 3.04

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.82

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