(S)-3-fluoro-4-(1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yloxy)benzonitrile

ID: ALA4464629

PubChem CID: 138471321

Max Phase: Preclinical

Molecular Formula: C20H18FN3O2

Molecular Weight: 351.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F

Standard InChI:  InChI=1S/C20H18FN3O2/c1-14(26-20-7-6-15(12-22)10-18(20)21)13-25-17-5-3-4-16(11-17)19-8-9-23-24(19)2/h3-11,14H,13H2,1-2H3/t14-/m0/s1

Standard InChI Key:  SRIORFBFIYTBBO-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

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   17.0234  -19.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223  -20.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7303  -20.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400  -20.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4371  -19.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7285  -18.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1433  -18.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8525  -19.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5587  -18.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2679  -19.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9741  -18.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6794  -19.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3850  -18.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3824  -18.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6682  -17.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9654  -18.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196  -18.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340  -18.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346  -17.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0261  -18.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5732  -19.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4035  -20.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0886  -17.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7943  -17.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5556  -18.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6805  -20.0817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 19 20  2  0
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  1 17  1  0
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  9 25  1  6
 12 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464629

   ---

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: 351.38

Molecular Weight (Monoisotopic): 351.1383

AlogP: 3.94

#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: 2.12

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.89

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