(E)-3-(2,5-dimethyl-3-((3-oxobenzo[d]thiazolo[3,2-a]imidazol-2(3H)-ylidene)methyl)-1H-pyrrol-1-yl)benzoic acid

ID: ALA4439458

Chembl Id: CHEMBL4439458

PubChem CID: 1018224

Max Phase: Preclinical

Molecular Formula: C23H17N3O3S

Molecular Weight: 415.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C23H17N3O3S/c1-13-10-16(14(2)25(13)17-7-5-6-15(11-17)22(28)29)12-20-21(27)26-19-9-4-3-8-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12+

Standard InChI Key:  CIUHESIPAWCHNN-UDWIEESQSA-N

Alternative Forms

1. Parent:

   

   ALA4439458

   3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid

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: 415.47

Molecular Weight (Monoisotopic): 415.0991

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 76.60

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.97

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 1.52

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.98

References

1. Ge L, Li KS, Li MM, Xiao P, Hou XB, Chen X, Liu HD, Lin A, Yu X, Ren GJ, Fang H, Sun JP..  (2016)  Identification of a benzo imidazole thiazole derivative as the specific irreversible inhibitor of protein tyrosine phosphatase.,  26  (19): [PMID:27554446] [10.1016/j.bmcl.2016.08.024]

Source

Source(1):

• Scientific Literature