2-fluoro-N-methyl-5-(2-methyl-1-oxo-1-(4-(trifluoromethyl)-6H-thiazolo[5,4-e]indazol-2-ylamino)propan-2-ylamino)benzamide

ID: ALA3718389

Chembl Id: CHEMBL3718389

PubChem CID: 57951366

Max Phase: Preclinical

Molecular Formula: C21H18F4N6O2S

Molecular Weight: 494.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1F

Standard InChI:  InChI=1S/C21H18F4N6O2S/c1-20(2,30-9-4-5-13(22)10(6-9)17(32)26-3)18(33)29-19-28-15-12(21(23,24)25)7-14-11(8-27-31-14)16(15)34-19/h4-8,30H,1-3H3,(H,26,32)(H,27,31)(H,28,29,33)

Standard InChI Key:  LEHFYLKYODNMCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718389

   2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide

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: 494.47

Molecular Weight (Monoisotopic): 494.1148

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 111.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 1.91

CX LogP: 3.60

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.96

References

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

Source

Source(1):

• Patent Bioactivity Data