6-(Benzofuran-2-yl)-5,6-dihydroimidazo[2,1-b]thiazole

ID: ALA3774470

Chembl Id: CHEMBL3774470

PubChem CID: 14118921

Max Phase: Preclinical

Molecular Formula: C13H10N2OS

Molecular Weight: 242.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=CN2CC(c3cc4ccccc4o3)N=C2S1

Standard InChI:  InChI=1S/C13H10N2OS/c1-2-4-11-9(3-1)7-12(16-11)10-8-15-5-6-17-13(15)14-10/h1-7,10H,8H2

Standard InChI Key:  PVAHZDKTBKKNHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774470

   6-(1-Benzofuran-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

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: 242.30

Molecular Weight (Monoisotopic): 242.0514

AlogP: 3.36

#Rotatable Bonds: 1

Polar Surface Area: 28.74

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.77

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.32

References

1. Marquès S, Buchet R, Popowycz F, Lemaire M, Mebarek S..  (2016)  Synthesis of benzofuran derivatives as selective inhibitors of tissue-nonspecific alkaline phosphatase: effects on cell toxicity and osteoblast-induced mineralization.,  26  (5): [PMID:26860736] [10.1016/j.bmcl.2016.01.061]

Source

Source(1):

• Scientific Literature