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

ID: ALA3719041

Chembl Id: CHEMBL3719041

PubChem CID: 57951391

Max Phase: Preclinical

Molecular Formula: C20H16ClF3N6O2S

Molecular Weight: 496.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1

Standard InChI:  InChI=1S/C20H16ClF3N6O2S/c1-19(2,29-8-3-4-12(21)9(5-8)16(25)31)17(32)28-18-27-14-11(20(22,23)24)6-13-10(7-26-30-13)15(14)33-18/h3-7,29H,1-2H3,(H2,25,31)(H,26,30)(H,27,28,32)

Standard InChI Key:  ITHPWIHYZQLUIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719041

   2-chloro-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: 496.90

Molecular Weight (Monoisotopic): 496.0696

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 125.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 1.71

CX LogP: 3.84

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.87

References

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

Source

Source(1):

• Patent Bioactivity Data