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

ID: ALA3716175

Chembl Id: CHEMBL3716175

PubChem CID: 57951297

Max Phase: Preclinical

Molecular Formula: C24H22ClF3N6O4S

Molecular Weight: 582.99

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22ClF3N6O4S/c1-23(2,33-11-5-6-15(25)12(8-11)20(37)29-7-3-4-17(35)36)21(38)32-22-31-18-14(24(26,27)28)9-16-13(10-30-34-16)19(18)39-22/h5-6,8-10,33H,3-4,7H2,1-2H3,(H,29,37)(H,30,34)(H,35,36)(H,31,32,38)

Standard InChI Key:  YWKCCOXVWMNFSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716175

   4-[[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]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: 582.99

Molecular Weight (Monoisotopic): 582.1064

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 149.10

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.80

CX Basic pKa: 1.70

CX LogP: 4.07

CX LogD: 0.64

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.66

References

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

Source

Source(1):

• Patent Bioactivity Data