1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide

ID: ALA4452202

Chembl Id: CHEMBL4452202

PubChem CID: 86656888

Max Phase: Preclinical

Molecular Formula: C21H20F3N5O3S

Molecular Weight: 479.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21

Standard InChI:  InChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)

Standard InChI Key:  BJSHVWKLYLAKTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452202

   Bach1-IN-1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.48

Molecular Weight (Monoisotopic): 479.1239

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 101.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: 3.58

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.95

References

1.  (2017)  Bach1 Inhibitors in Combination with Nrf2 Activators and Pharmaceutical Compositions Thereof, 

Source

Source(1):

• Patent Bioactivity Data