(4-(tert-butyl)phenyl)(4-(6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl)piperazin-1-yl)methanone

ID: ALA5270898

Chembl Id: CHEMBL5270898

Max Phase: Preclinical

Molecular Formula: C24H33N5O

Molecular Weight: 407.56

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(N2CCCC2)n1

Standard InChI:  InChI=1S/C24H33N5O/c1-18-17-21(26-23(25-18)29-11-5-6-12-29)27-13-15-28(16-14-27)22(30)19-7-9-20(10-8-19)24(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3

Standard InChI Key:  QJZSBJRVAIZDFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270898

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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: 407.56

Molecular Weight (Monoisotopic): 407.2685

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 4.55

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.84

References

1. Hoshikawa T, Watanabe T, Kotake M, Tiberghien N, Woo CK, Lewis S, Briston T, Koglin M, Staddon JM, Powney B, Schapira AHV, Takle AK..  (2023)  Identification of pyrimidinyl piperazines as non-iminosugar glucocerebrosidase (GCase) pharmacological chaperones.,  81  [PMID:36640928] [10.1016/j.bmcl.2023.129130]

Source

Source(1):

• Scientific Literature