N-(Cyclopropylmethyl)-2-(methyl(phenethyl)amino)-6-(1H-pyrazol-1-yl)pyrimidine-4-carboxamide

ID: ALA4757430

Chembl Id: CHEMBL4757430

PubChem CID: 153321087

Max Phase: Preclinical

Molecular Formula: C21H24N6O

Molecular Weight: 376.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(-n2cccn2)n1

Standard InChI:  InChI=1S/C21H24N6O/c1-26(13-10-16-6-3-2-4-7-16)21-24-18(20(28)22-15-17-8-9-17)14-19(25-21)27-12-5-11-23-27/h2-7,11-12,14,17H,8-10,13,15H2,1H3,(H,22,28)

Standard InChI Key:  MLFYWPAMXKECJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757430

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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: 376.46

Molecular Weight (Monoisotopic): 376.2012

AlogP: 2.48

#Rotatable Bonds: 8

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.76

References

1. Mock ED,Kotsogianni I,Driever WPF,Fonseca CS,Vooijs JM,den Dulk H,van Boeckel CAA,van der Stelt M.  (2021)  Structure-Activity Relationship Studies of Pyrimidine-4-Carboxamides as Inhibitors of N-Acylphosphatidylethanolamine Phospholipase D.,  64  (1.0): [PMID:33382264] [10.1021/acs.jmedchem.0c01441]

Source

Source(1):

• Scientific Literature