4-((2R,5S)-2,5-dimethyl-4-((S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carbonyl)benzonitrile

ID: ALA4579004

Chembl Id: CHEMBL4579004

PubChem CID: 124390110

Max Phase: Preclinical

Molecular Formula: C18H20F3N3O3

Molecular Weight: 383.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(C(=O)[C@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17+/m1/s1

Standard InChI Key:  IWFSHKKFDSWNLZ-PEBVRCNWSA-N

Alternative Forms

1. Parent:

   

   ALA4579004

   ---

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: 383.37

Molecular Weight (Monoisotopic): 383.1457

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 84.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -0.94

References

1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

Source

Source(1):

• Scientific Literature