ID: ALA4852805

Max Phase: Preclinical

Molecular Formula: C21H28N6O2

Molecular Weight: 396.50

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cn1nnc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCc2ccccc2)n1

Standard InChI:  InChI=1S/C21H28N6O2/c1-25-23-20(22-24-25)17-11-6-15-27(17)21(29)18-12-7-14-26(18)19(28)13-5-10-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18-/m0/s1

Standard InChI Key:  YTSVRWOPNMFYNN-ROUUACIJSA-N

Associated Targets(Human)

Prolyl endopeptidase 1176 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Prolyl endopeptidase 246 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 396.50Molecular Weight (Monoisotopic): 396.2274AlogP: 1.89#Rotatable Bonds: 6
Polar Surface Area: 84.22Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.50CX LogD: 2.50
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.74Np Likeness Score: -1.08

References

1. Pätsi HT, Kilpeläinen TP, Auno S, Dillemuth PMJ, Arja K, Lahtela-Kakkonen MK, Myöhänen TT, Wallén EAA..  (2021)  2-Imidazole as a Substitute for the Electrophilic Group Gives Highly Potent Prolyl Oligopeptidase Inhibitors.,  12  (10.0): [PMID:34671446] [10.1021/acsmedchemlett.1c00399]

Source