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

ID: ALA4435906

Chembl Id: CHEMBL4435906

PubChem CID: 4685751

Max Phase: Preclinical

Molecular Formula: C32H25N3O3S2

Molecular Weight: 563.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc2ccccc2c1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1

Standard InChI:  InChI=1S/C32H25N3O3S2/c36-40(37,30-14-13-24-7-2-4-9-26(24)19-30)34(20-29-10-5-17-38-29)16-15-28-22-39-32-33-31(21-35(28)32)27-12-11-23-6-1-3-8-25(23)18-27/h1-14,17-19,21-22H,15-16,20H2

Standard InChI Key:  SUWINCJZUREPCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435906

   N-(furan-2-ylmethyl)-N-[2-(6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]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: 563.70

Molecular Weight (Monoisotopic): 563.1337

AlogP: 7.40

#Rotatable Bonds: 8

Polar Surface Area: 67.82

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 7

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.71

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data