2-(3-fluorophenylamino)-2-methyl-N-(4-(trifluoromethyl)-6H-thiazolo[5,4-e]indazol-2-yl)propanamide

ID: ALA3716244

PubChem CID: 57951373

Max Phase: Preclinical

Molecular Formula: C19H15F4N5OS

Molecular Weight: 437.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Nc1cccc(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1

Standard InChI:  InChI=1S/C19H15F4N5OS/c1-18(2,27-10-5-3-4-9(20)6-10)16(29)26-17-25-14-12(19(21,22)23)7-13-11(8-24-28-13)15(14)30-17/h3-8,27H,1-2H3,(H,24,28)(H,25,26,29)

Standard InChI Key:  DAXHETJCFXHCGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.8317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8923    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1625    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -3.0363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -4.1793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -4.1088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    5.1926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3716244

   2-(3-fluoroanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.42

Molecular Weight (Monoisotopic): 437.0933

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa: 1.78

CX LogP: 4.53

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.91

References

1.  (2011)  alpha-amino acid derivatives and medicaments containing the same as an active ingredient, 

Source

Source(1):

• Patent Bioactivity Data