(R)-5-(2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxamide

ID: ALA5180983

Chembl Id: CHEMBL5180983

PubChem CID: 121303394

Max Phase: Preclinical

Molecular Formula: C23H23Cl2F6N3O4S

Molecular Weight: 622.42

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl

Standard InChI:  InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m1/s1

Standard InChI Key:  ZQHVEGQHOKDZEN-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA5180983

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 622.42

Molecular Weight (Monoisotopic): 621.0691

AlogP: 5.55

#Rotatable Bonds: 6

Polar Surface Area: 102.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.14

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.77

References

1. Li Z, Liu T, He X, Bai C..  (2022)  The evolution paths of some reprehensive scaffolds of RORγt modulators, a perspective from medicinal chemistry.,  228  [PMID:34776280] [10.1016/j.ejmech.2021.113962]

Source

Source(1):

• Scientific Literature