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

ID: ALA3716391

Chembl Id: CHEMBL3716391

PubChem CID: 57951409

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O4S

Molecular Weight: 548.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Nc1cccc(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1

Standard InChI:  InChI=1S/C24H23F3N6O4S/c1-23(2,32-13-6-3-5-12(9-13)20(36)28-8-4-7-17(34)35)21(37)31-22-30-18-15(24(25,26)27)10-16-14(11-29-33-16)19(18)38-22/h3,5-6,9-11,32H,4,7-8H2,1-2H3,(H,28,36)(H,29,33)(H,34,35)(H,30,31,37)

Standard InChI Key:  ZFWMAWDMXORLSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716391

   4-[[3-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoyl]amino]butanoic 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: 548.55

Molecular Weight (Monoisotopic): 548.1454

AlogP: 4.62

#Rotatable Bonds: 9

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: 4.07

CX Basic pKa: 1.78

CX LogP: 3.46

CX LogD: 0.18

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.52

References

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

Source

Source(1):

• Patent Bioactivity Data