2-((4-(4-methylpiperazin-1-yl)benzyl)(neopentyl)amino)pyrimidine-4-carbonitrile

ID: ALA5220960

Chembl Id: CHEMBL5220960

PubChem CID: 168299355

Max Phase: Preclinical

Molecular Formula: C22H30N6

Molecular Weight: 378.52

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(CN(CC(C)(C)C)c3nccc(C#N)n3)cc2)CC1

Standard InChI:  InChI=1S/C22H30N6/c1-22(2,3)17-28(21-24-10-9-19(15-23)25-21)16-18-5-7-20(8-6-18)27-13-11-26(4)12-14-27/h5-10H,11-14,16-17H2,1-4H3

Standard InChI Key:  CROHKCAOPCLRAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220960

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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: 378.52

Molecular Weight (Monoisotopic): 378.2532

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.92

CX LogP: 4.38

CX LogD: 3.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -1.52

References

1. Jia Y, Wang K, Wang H, Zhang B, Yang K, Zhang Z, Dong H, Wang J..  (2022)  Discovery of selective covalent cathepsin K inhibitors containing novel 4-cyanopyrimidine warhead based on quantum chemical calculations and binding mode analysis.,  74  [PMID:36270112] [10.1016/j.bmc.2022.117053]

Source

Source(1):

• Scientific Literature