2-(2-(cyclopropanesulfonamido)thiazol-4-yl)-N-(2-fluoro-4-(6-(trifluoromethyl)pyrazin-2-yl)phenyl)-2-methylpropanamide

ID: ALA5267968

Chembl Id: CHEMBL5267968

Max Phase: Preclinical

Molecular Formula: C21H19F4N5O3S2

Molecular Weight: 529.54

Names and Identifiers

Canonical SMILES:  CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1

Standard InChI:  InChI=1S/C21H19F4N5O3S2/c1-20(2,17-10-34-19(29-17)30-35(32,33)12-4-5-12)18(31)28-14-6-3-11(7-13(14)22)15-8-26-9-16(27-15)21(23,24)25/h3,6-10,12H,4-5H2,1-2H3,(H,28,31)(H,29,30)

Standard InChI Key:  OKFGIMQRDHOBOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267968

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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: 529.54

Molecular Weight (Monoisotopic): 529.0865

AlogP: 4.58

#Rotatable Bonds: 7

Polar Surface Area: 113.94

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.47

CX Basic pKa: 0.30

CX LogP: 4.02

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.74

References

1. Novak A, Laughton D, Lane R, Blackham E, Thomas J, Chatzopoulou E, Wrigglesworth J, Quddus A, Ahmed S, Cousin D, Duffy L, Dubois N, Unitt J, Orban K, Browne E, Ward M, Mycock D, Ieva M, Bland N, George P, Bourne T, Asnagli H, Birch L, Jones G..  (2022)  Discovery and Optimization of Potent and Orally Available CTP Synthetase Inhibitors for Use in Treatment of Diseases Driven by Aberrant Immune Cell Proliferation.,  65  (24.0): [PMID:36449304] [10.1021/acs.jmedchem.2c01446]

Source

Source(1):

• Scientific Literature