2-(3-Ethyl-[1,2,4]triazol-1-yl)-1-((S)-2-(2-hydroxy-ethyl)-4-[2-trifluoromethyl-4-(2-trifluoromethyl-pyrimidin-5-yl)-thiazol-5-yl]-piperazin-1-yl)-ethanone

ID: ALA5281798

Chembl Id: CHEMBL5281798

Max Phase: Preclinical

Molecular Formula: C21H22F6N8O2S

Molecular Weight: 564.52

Names and Identifiers

Canonical SMILES:  CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1

Standard InChI:  InChI=1S/C21H22F6N8O2S/c1-2-14-30-11-34(32-14)10-15(37)35-5-4-33(9-13(35)3-6-36)17-16(31-19(38-17)21(25,26)27)12-7-28-18(29-8-12)20(22,23)24/h7-8,11,13,36H,2-6,9-10H2,1H3/t13-/m0/s1

Standard InChI Key:  WYHMARFYRUASMT-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA5281798

   ---

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: 564.52

Molecular Weight (Monoisotopic): 564.1491

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.06

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.21

References

1. Meyer EA, Äänismaa P, Ertel EA, Hühn E, Strasser DS, Rey M, Murphy MJ, Martinic MM, Pouzol L, Froidevaux S, Keller MP, Caroff E..  (2023)  Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies.,  66  (6): [PMID:36883854] [10.1021/acs.jmedchem.3c00074]

Source

Source(1):

• Scientific Literature