2-(4-chlorophenyl)-3-((4-(2-pyridyl)piperazino)methyl)benzo[d]imidazo[2,1-b][1,3]thiazol-7-yl ethyl ether

ID: ALA2171983

Chembl Id: CHEMBL2171983

PubChem CID: 71460730

Max Phase: Preclinical

Molecular Formula: C27H26ClN5OS

Molecular Weight: 504.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)c(CN3CCN(c4ccccn4)CC3)n12

Standard InChI:  InChI=1S/C27H26ClN5OS/c1-2-34-21-10-11-22-24(17-21)35-27-30-26(19-6-8-20(28)9-7-19)23(33(22)27)18-31-13-15-32(16-14-31)25-5-3-4-12-29-25/h3-12,17H,2,13-16,18H2,1H3

Standard InChI Key:  TXVKWJCVNVSOGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2171983

   2-(4-Chlorophenyl)-6-ethoxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]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: 504.06

Molecular Weight (Monoisotopic): 503.1547

AlogP: 5.99

#Rotatable Bonds: 6

Polar Surface Area: 45.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.22

CX LogP: 5.73

CX LogD: 5.51

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -2.21

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