N-(2-(6-(2,5-dimethoxyphenyl)imidazo[2,1-b]thiazol-3-yl)ethyl)-N-(furan-2-ylmethyl)naphthalene-2-sulfonamide

ID: ALA4559949

Chembl Id: CHEMBL4559949

PubChem CID: 3496387

Max Phase: Preclinical

Molecular Formula: C30H27N3O5S2

Molecular Weight: 573.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)S(=O)(=O)c4ccc5ccccc5c4)csc3n2)c1

Standard InChI:  InChI=1S/C30H27N3O5S2/c1-36-24-10-12-29(37-2)27(17-24)28-19-33-23(20-39-30(33)31-28)13-14-32(18-25-8-5-15-38-25)40(34,35)26-11-9-21-6-3-4-7-22(21)16-26/h3-12,15-17,19-20H,13-14,18H2,1-2H3

Standard InChI Key:  CRZWIBNKTGINHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559949

   N-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-N-(furan-2-ylmethyl)naphthalene-2-sulfonamide

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: 573.70

Molecular Weight (Monoisotopic): 573.1392

AlogP: 6.26

#Rotatable Bonds: 10

Polar Surface Area: 86.28

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.70

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data