N-(Cyclopropylmethyl)-6-((S)-3-hydroxypyrrolidin-1-yl)-2-((R)-3-phenylpiperidin-1-yl)pyrimidine-4-carboxamide

ID: ALA4760293

Chembl Id: CHEMBL4760293

PubChem CID: 145998145

Max Phase: Preclinical

Molecular Formula: C24H31N5O2

Molecular Weight: 421.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@H](c3ccccc3)C2)n1

Standard InChI:  InChI=1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20-/m0/s1

Standard InChI Key:  GFHJYPQZBBHOCC-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA4760293

   ---

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: 421.55

Molecular Weight (Monoisotopic): 421.2478

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.14

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: -1.18

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