3-((1H-benzo[d]imidazol-2-ylthio)methyl)-5-(5-methyl-3-phenylisoxazol-4-yl)-1,2,4-oxadiazole

ID: ALA4536878

PubChem CID: 2742102

Max Phase: Preclinical

Molecular Formula: C20H15N5O2S

Molecular Weight: 389.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1onc(-c2ccccc2)c1-c1nc(CSc2nc3ccccc3[nH]2)no1

Standard InChI:  InChI=1S/C20H15N5O2S/c1-12-17(18(25-26-12)13-7-3-2-4-8-13)19-23-16(24-27-19)11-28-20-21-14-9-5-6-10-15(14)22-20/h2-10H,11H2,1H3,(H,21,22)

Standard InChI Key:  HJRJVQCVRHEBCR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.4285   -4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985   -4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149   -3.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293   -4.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129   -5.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043   -4.5704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908   -5.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1816   -4.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -4.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -5.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797   -5.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -5.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -6.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -7.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -5.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0
 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536878

   3-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole

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: 389.44

Molecular Weight (Monoisotopic): 389.0946

AlogP: 4.87

#Rotatable Bonds: 5

Polar Surface Area: 93.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: 4.20

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.97

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data