3-(2-chloro-5-(2-methyl-1-oxo-1-(4-(trifluoromethyl)-6H-thiazolo[5,4-e]indazol-2-ylamino)propan-2-ylamino)benzamido)propanoic acid

ID: ALA3716523

Chembl Id: CHEMBL3716523

PubChem CID: 57951416

Max Phase: Preclinical

Molecular Formula: C23H20ClF3N6O4S

Molecular Weight: 568.97

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H20ClF3N6O4S/c1-22(2,32-10-3-4-14(24)11(7-10)19(36)28-6-5-16(34)35)20(37)31-21-30-17-13(23(25,26)27)8-15-12(9-29-33-15)18(17)38-21/h3-4,7-9,32H,5-6H2,1-2H3,(H,28,36)(H,29,33)(H,34,35)(H,30,31,37)

Standard InChI Key:  OVBAFUGPHNUQFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716523

   3-[[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]propanoic 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: 568.97

Molecular Weight (Monoisotopic): 568.0907

AlogP: 4.88

#Rotatable Bonds: 8

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: 3.79

CX Basic pKa: 1.70

CX LogP: 3.78

CX LogD: 0.34

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.73

References

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

Source

Source(1):

• Patent Bioactivity Data