(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)tetrahydro-2H-pyran-3-amine

ID: ALA3735917

Chembl Id: CHEMBL3735917

PubChem CID: 127035752

Max Phase: Preclinical

Molecular Formula: C17H20F2N4O3S

Molecular Weight: 398.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2

Standard InChI:  InChI=1S/C17H20F2N4O3S/c1-27(24,25)17-12-6-23(7-15(12)21-22-17)10-5-14(20)16(26-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,1H3,(H,21,22)/t10-,14+,16-/m1/s1

Standard InChI Key:  HROYAMOEBRTOCA-FUEDEBDSSA-N

Alternative Forms

  1. Parent:

    ALA3735917

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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

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: 398.44Molecular Weight (Monoisotopic): 398.1224AlogP: 1.26#Rotatable Bonds: 3
Polar Surface Area: 101.31Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.80CX Basic pKa: 8.18CX LogP: -0.09CX LogD: -0.51
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.81Np Likeness Score: -0.79

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