ID: ALA4459681

Max Phase: Preclinical

Molecular Formula: C16H20N4O4

Molecular Weight: 332.36

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(C)[C@H](N)C(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1

Standard InChI:  InChI=1S/C16H20N4O4/c1-8(2)13(17)15(21)20-5-9-3-4-12(24-9)10-6-19-7-11(14(10)18)16(22)23/h3-4,6-8,13H,5,17H2,1-2H3,(H2,18,19)(H,20,21)(H,22,23)/t13-/m0/s1

Standard InChI Key:  XFELEBVIAJZIEI-ZDUSSCGKSA-N

Associated Targets(Human)

T1R2/T1R3 282 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: 332.36Molecular Weight (Monoisotopic): 332.1485AlogP: 1.22#Rotatable Bonds: 6
Polar Surface Area: 144.47Molecular Species: ZWITTERIONHBA: 6HBD: 4
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.72CX Basic pKa: 8.69CX LogP: -1.20CX LogD: -1.97
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.62Np Likeness Score: -0.63

References

1. Yamada K, Nakazawa M, Matsumoto K, Tagami U, Hirokawa T, Homma K, Mori S, Matsumoto R, Saikawa W, Kitajima S..  (2019)  Unnatural Tripeptides as Potent Positive Allosteric Modulators of T1R2/T1R3.,  10  (5): [PMID:31098002] [10.1021/acsmedchemlett.9b00051]

Source