(2R)-4-[(6R)-6-methyl-3-(trifluoromethyl)-5,6-dihydro[[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine hydrochloride

ID: ALA553787

Chembl Id: CHEMBL553787

PubChem CID: 45266006

Max Phase: Preclinical

Molecular Formula: C17H18ClF6N5O

Molecular Weight: 421.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl

Standard InChI:  InChI=1S/C17H17F6N5O.ClH/c1-8-6-28-14(25-26-16(28)17(21,22)23)7-27(8)15(29)4-10(24)2-9-3-12(19)13(20)5-11(9)18;/h3,5,8,10H,2,4,6-7,24H2,1H3;1H/t8-,10-;/m1./s1

Standard InChI Key:  LLJMVNGYTLVAMA-GHXDPTCOSA-N

Associated Targets(Human)

DPP7 Tchem Dipeptidyl peptidase II (2000 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DPP8 Tchem Dipeptidyl peptidase VIII (2139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DPP9 Tchem Dipeptidyl peptidase IX (1624 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
XPNPEP1 Tchem Xaa-Pro aminopeptidase 1 (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PEPD Tchem Xaa-Pro dipeptidase (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FAP Tchem Fibroblast activation protein alpha (827 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: 421.35Molecular Weight (Monoisotopic): 421.1337AlogP: 2.40#Rotatable Bonds: 4
Polar Surface Area: 77.04Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.78CX LogP: 1.67CX LogD: 0.28
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.61Np Likeness Score: -1.06

References

1. Kim D, Kowalchick JE, Brockunier LL, Parmee ER, Eiermann GJ, Fisher MH, He H, Leiting B, Lyons K, Scapin G, Patel SB, Petrov A, Pryor KD, Roy RS, Wu JK, Zhang X, Wyvratt MJ, Zhang BB, Zhu L, Thornberry NA, Weber AE..  (2008)  Discovery of potent and selective dipeptidyl peptidase IV inhibitors derived from beta-aminoamides bearing subsituted triazolopiperazines.,  51  (3): [PMID:18201067] [10.1021/jm070330v]

Source