1-{4-[(3S,5R)-4-(2-Acetyl-pyrimidin-4-yl)-3,5-dimethyl-piperazin-1-yl]-pyrimidin-2-yl}-ethanone

ID: ALA277816

Chembl Id: CHEMBL277816

PubChem CID: 10291693

Max Phase: Preclinical

Molecular Formula: C18H22N6O2

Molecular Weight: 354.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1

Standard InChI:  InChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+

Standard InChI Key:  HGXYUDRHKSGZCJ-TXEJJXNPSA-N

Associated Targets(Human)

SORD Tchem Sorbitol dehydrogenase (133 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sord Sorbitol dehydrogenase (84 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 354.41Molecular Weight (Monoisotopic): 354.1804AlogP: 1.78#Rotatable Bonds: 4
Polar Surface Area: 92.18Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.55CX Basic pKa: 4.16CX LogP: 2.56CX LogD: 2.56
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.77Np Likeness Score: -0.59

References

1. Chu-Moyer MY, Ballinger WE, Beebe DA, Coutcher JB, Day WW, Li J, Oates PJ, Weekly RM..  (2002)  SAR and species/stereo-selective metabolism of the sorbitol dehydrogenase inhibitor, CP-470,711.,  12  (11): [PMID:12031323] [10.1016/s0960-894x(02)00208-1]

Source