5-(2,3-dichloro-4-(N-((S)-1,1,1-trifluoropropan-2-yl)sulfamoyl)phenyl)-N-(2-hydroxy-2-methylpropyl)-4-(6-azaspiro[2.5]octane-6-carbonyl)thiazole-2-carboxamide

ID: ALA4639401

PubChem CID: 118186187

Max Phase: Preclinical

Molecular Formula: C25H29Cl2F3N4O5S2

Molecular Weight: 657.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC3(CC2)CC3)c(Cl)c1Cl)C(F)(F)F

Standard InChI:  InChI=1S/C25H29Cl2F3N4O5S2/c1-13(25(28,29)30)33-41(38,39)15-5-4-14(16(26)17(15)27)19-18(22(36)34-10-8-24(6-7-24)9-11-34)32-21(40-19)20(35)31-12-23(2,3)37/h4-5,13,33,37H,6-12H2,1-3H3,(H,31,35)/t13-/m0/s1

Standard InChI Key:  YJIPCXIADKJOPF-ZDUSSCGKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4639401

   CID 118186187

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: 657.56

Molecular Weight (Monoisotopic): 656.0909

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 128.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.69

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: -0.96

References

1. Gege C, Albers M, Kinzel O, Kleymann G, Schlüter T, Steeneck C, Hoffmann T, Xue X, Cummings MD, Spurlino J, Milligan C, Fourie AM, Edwards JP, Leonard K, Coe K, Scott B, Pippel D, Goldberg SD..  (2020)  Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORγt.,  30  (12): [PMID:32336498] [10.1016/j.bmcl.2020.127205]

Source

Source(1):

• Scientific Literature