(R)-4'-Methyl-5-(4-methyl-thiazol-5-yl)-biphenyl-3-carboxylic acid [2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-1-methyl-ethyl]-amide

ID: ALA3717684

Chembl Id: CHEMBL3717684

PubChem CID: 59432551

Max Phase: Preclinical

Molecular Formula: C25H29N3O3S2

Molecular Weight: 483.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCS(=O)(=O)CC3)cc(-c3scnc3C)c2)cc1

Standard InChI:  InChI=1S/C25H29N3O3S2/c1-17-4-6-20(7-5-17)21-12-22(24-19(3)26-16-32-24)14-23(13-21)25(29)27-18(2)15-28-8-10-33(30,31)11-9-28/h4-7,12-14,16,18H,8-11,15H2,1-3H3,(H,27,29)/t18-/m1/s1

Standard InChI Key:  LTCHSPXGWDSEJP-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA3717684

   N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-(4-methyl-1,3-thiazol-5-yl)benzamide

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: 483.66

Molecular Weight (Monoisotopic): 483.1650

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.56

References

1.  (2010)  Thiazole and oxazole-substituted arylamides as P2X3 and P2X2/3 antagonists, 

Source

Source(1):

• Patent Bioactivity Data