1-(3,5-dimethylisoxazol-4-yl)-3-((2-(thiophen-2-yl)thiazol-4-yl)methyl)urea

ID: ALA4557539

PubChem CID: 2738950

Max Phase: Preclinical

Molecular Formula: C14H14N4O2S2

Molecular Weight: 334.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1NC(=O)NCc1csc(-c2cccs2)n1

Standard InChI:  InChI=1S/C14H14N4O2S2/c1-8-12(9(2)20-18-8)17-14(19)15-6-10-7-22-13(16-10)11-4-3-5-21-11/h3-5,7H,6H2,1-2H3,(H2,15,17,19)

Standard InChI Key:  FRNMTGFWQSTGTC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.5292   -5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -5.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -3.8832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -3.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   -1.7032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -6.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -7.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -6.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -7.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -8.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -5.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 20 21  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557539

   1-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea

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: 334.43

Molecular Weight (Monoisotopic): 334.0558

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 80.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.33

CX Basic pKa: 1.48

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -3.05

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