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

ID: ALA3717935

Chembl Id: CHEMBL3717935

PubChem CID: 57951371

Max Phase: Preclinical

Molecular Formula: C22H18ClF3N6O4S

Molecular Weight: 554.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H18ClF3N6O4S/c1-21(2,31-9-3-4-13(23)10(5-9)18(35)27-8-15(33)34)19(36)30-20-29-16-12(22(24,25)26)6-14-11(7-28-32-14)17(16)37-20/h3-7,31H,8H2,1-2H3,(H,27,35)(H,28,32)(H,33,34)(H,29,30,36)

Standard InChI Key:  ULMMSSXMAQOVME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717935

   2-[[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]benzoyl]amino]acetic 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: 554.94

Molecular Weight (Monoisotopic): 554.0751

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 149.10

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.29

CX Basic pKa: 1.69

CX LogP: 3.33

CX LogD: -0.05

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

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