3-methoxy-4-(2-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)ethoxy)benzonitrile

ID: ALA4473893

PubChem CID: 138471340

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)ccc1OCCOc1cccc(-c2ccnn2C)c1

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

Standard InChI Key:  OPJOOOIXZATMQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.0999  -12.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079  -12.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176  -12.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8062  -11.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6364  -11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3456  -11.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518  -11.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570  -11.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3973  -11.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122  -10.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038  -10.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508  -11.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811  -12.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1663   -9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -9.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582  -12.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510  -12.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4473893

   ---

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: 3.43

#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: 2.12

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.57

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