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

ID: ALA4537027

PubChem CID: 4603135

Max Phase: Preclinical

Molecular Formula: C29H22F3N3O3S2

Molecular Weight: 581.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1

Standard InChI:  InChI=1S/C29H22F3N3O3S2/c30-29(31,32)23-7-3-9-26(16-23)40(36,37)34(17-25-8-4-14-38-25)13-12-24-19-39-28-33-27(18-35(24)28)22-11-10-20-5-1-2-6-21(20)15-22/h1-11,14-16,18-19H,12-13,17H2

Standard InChI Key:  GBOUQEOVPRWXMF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537027

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

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: 581.64

Molecular Weight (Monoisotopic): 581.1055

AlogP: 7.26

#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: 6.24

CX LogD: 6.24

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -2.01

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data