N-(Cyclopropylmethyl)-2-(methyl(phenethyl)amino)-6-(pyridin-3-yloxy)Pyrimidine-4-carboxamide

ID: ALA4741327

Chembl Id: CHEMBL4741327

PubChem CID: 153321129

Max Phase: Preclinical

Molecular Formula: C23H25N5O2

Molecular Weight: 403.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCc1ccccc1)c1nc(Oc2cccnc2)cc(C(=O)NCC2CC2)n1

Standard InChI:  InChI=1S/C23H25N5O2/c1-28(13-11-17-6-3-2-4-7-17)23-26-20(22(29)25-15-18-9-10-18)14-21(27-23)30-19-8-5-12-24-16-19/h2-8,12,14,16,18H,9-11,13,15H2,1H3,(H,25,29)

Standard InChI Key:  SUZPRFDJVGSUBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741327

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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: 403.49

Molecular Weight (Monoisotopic): 403.2008

AlogP: 3.48

#Rotatable Bonds: 9

Polar Surface Area: 80.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: 4.54

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.33

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