ID: ALA5194298

Max Phase: Preclinical

Molecular Formula: C24H31N5O4

Molecular Weight: 453.54

Associated Items:

Representations

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(=O)N(C)C)c[nH]c23)CC1

Standard InChI:  InChI=1S/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/t16-,18-

Standard InChI Key:  XSUCSFOUEJWINM-SAABIXHNSA-N

Associated Targets(Human)

Lymphocyte differentiation antigen CD38 364 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 453.54Molecular Weight (Monoisotopic): 453.2376AlogP: 2.76#Rotatable Bonds: 8
Polar Surface Area: 101.48Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.08CX Basic pKa: 6.05CX LogP: 1.22CX LogD: 1.20
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.51Np Likeness Score: -1.36

References

1. Lagu B, Wu X, Kulkarni S, Paul R, Becherer JD, Olson L, Ravani S, Chatzianastasiou A, Papapetropoulos A, Andrzejewski S..  (2022)  Orally Bioavailable Enzymatic Inhibitor of CD38, MK-0159, Protects against Ischemia/Reperfusion Injury in the Murine Heart.,  65  (13.0): [PMID:35762533] [10.1021/acs.jmedchem.2c00688]

Source