(Z)-2-((5-(4-(1H-tetrazol-1-yl)phenyl)furan-2-yl)methylene)benzo[d]thiazolo[3,2-a]imidazol-3(2H)-one

ID: ALA4583798

PubChem CID: 5433389

Max Phase: Preclinical

Molecular Formula: C21H12N6O2S

Molecular Weight: 412.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1/c(=C/c2ccc(-c3ccc(-n4cnnn4)cc3)o2)sc2nc3ccccc3n12

Standard InChI:  InChI=1S/C21H12N6O2S/c28-20-19(30-21-23-16-3-1-2-4-17(16)27(20)21)11-15-9-10-18(29-15)13-5-7-14(8-6-13)26-12-22-24-25-26/h1-12H/b19-11-

Standard InChI Key:  LTZZVPCTOVAJGG-ODLFYWEKSA-N

Molfile:  

 
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   27.5652   -5.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4583798

   (2Z)-2-[[5-[4-(tetrazol-1-yl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

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: 412.43

Molecular Weight (Monoisotopic): 412.0742

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 91.11

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 6

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -2.44

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