(S)-N-(Cyclopropylmethyl)-6-(1,1-dioxidothiomorpholino)-2-(3-phenylpiperidin-1-yl)pyrimidine-4-carboxamide

ID: ALA4780517

Chembl Id: CHEMBL4780517

PubChem CID: 162663480

Max Phase: Preclinical

Molecular Formula: C24H31N5O3S

Molecular Weight: 469.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CC1)c1cc(N2CCS(=O)(=O)CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1

Standard InChI:  InChI=1S/C24H31N5O3S/c30-23(25-16-18-8-9-18)21-15-22(28-11-13-33(31,32)14-12-28)27-24(26-21)29-10-4-7-20(17-29)19-5-2-1-3-6-19/h1-3,5-6,15,18,20H,4,7-14,16-17H2,(H,25,30)/t20-/m1/s1

Standard InChI Key:  WWWHQVFZXCBOTC-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4780517

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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: 469.61

Molecular Weight (Monoisotopic): 469.2148

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.34

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.69

Np Likeness Score: -1.50

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