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

ID: ALA3717203

Chembl Id: CHEMBL3717203

PubChem CID: 57951407

Max Phase: Preclinical

Molecular Formula: C20H15ClF3N5O3S

Molecular Weight: 497.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H15ClF3N5O3S/c1-19(2,28-8-3-4-12(21)9(5-8)16(30)31)17(32)27-18-26-14-11(20(22,23)24)6-13-10(7-25-29-13)15(14)33-18/h3-7,28H,1-2H3,(H,25,29)(H,30,31)(H,26,27,32)

Standard InChI Key:  JZQPZFUOGWPPOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717203

   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]benzoic acid

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: 497.89

Molecular Weight (Monoisotopic): 497.0536

AlogP: 5.37

#Rotatable Bonds: 5

Polar Surface Area: 120.00

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa: 1.89

CX LogP: 4.53

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.74

References

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

Source

Source(1):

• Patent Bioactivity Data