7-ethoxy-2-phenyl-3-(tetrahydro-1H-1-pyrrolylmethyl)benzo[d]imidazo[2,1-b][1,3]thiazole

ID: ALA2171980

Chembl Id: CHEMBL2171980

PubChem CID: 54771146

Max Phase: Preclinical

Molecular Formula: C22H23N3OS

Molecular Weight: 377.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12

Standard InChI:  InChI=1S/C22H23N3OS/c1-2-26-17-10-11-18-20(14-17)27-22-23-21(16-8-4-3-5-9-16)19(25(18)22)15-24-12-6-7-13-24/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3

Standard InChI Key:  QOHNUUUFZZCPQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2171980

   6-Ethoxy-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

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: 377.51

Molecular Weight (Monoisotopic): 377.1562

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 29.77

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.55

CX LogP: 4.42

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -1.83

References

1. Pushpavalli SN, Ramaiah MJ, Lavanya A, Ganesh AR, Kumbhare RM, Bhadra K, Bhadra U, Pal-Bhadra M..  (2012)  Imidazo-benzothiazoles a potent microRNA modulator involved in cell proliferation.,  22  (20): [PMID:22981648] [10.1016/j.bmcl.2012.08.058]

Source

Source(1):

• Scientific Literature