N-(5-((3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)tetrahydro-2H-pyran-3-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)ethanesulfonamide

ID: ALA3734828

Chembl Id: CHEMBL3734828

PubChem CID: 127035742

Max Phase: Preclinical

Molecular Formula: C18H23F2N5O3S

Molecular Weight: 427.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2

Standard InChI:  InChI=1S/C18H23F2N5O3S/c1-2-29(26,27)24-18-13-7-25(8-16(13)22-23-18)11-6-15(21)17(28-9-11)12-5-10(19)3-4-14(12)20/h3-5,11,15,17H,2,6-9,21H2,1H3,(H2,22,23,24)/t11-,15+,17-/m1/s1

Standard InChI Key:  JBSSUNQRJYADJR-XQAQDONZSA-N

Alternative Forms

  1. Parent:

    ALA3734828

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Associated Targets(Human)

DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DPP7 Tchem Dipeptidyl peptidase II (2000 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DPP8 Tchem Dipeptidyl peptidase VIII (2139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FAP Prolyl endopeptidase FAP (28 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: 427.48Molecular Weight (Monoisotopic): 427.1490AlogP: 1.62#Rotatable Bonds: 5
Polar Surface Area: 113.34Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 7.20CX Basic pKa: 8.82CX LogP: -0.28CX LogD: -0.42
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -1.04

References

1. Chen P, Feng D, Qian X, Apgar J, Wilkening R, Kuethe JT, Gao YD, Scapin G, Cox J, Doss G, Eiermann G, He H, Li X, Lyons KA, Metzger J, Petrov A, Wu JK, Xu S, Weber AE, Yan Y, Roy RS, Biftu T..  (2015)  Structure-activity-relationship of amide and sulfonamide analogs of omarigliptin.,  25  (24): [PMID:26546218] [10.1016/j.bmcl.2015.10.070]

Source