ID: ALA5197813

Max Phase: Preclinical

Molecular Formula: C22H27N5O4

Molecular Weight: 425.49

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/t14-,16-

Standard InChI Key:  ZJHQNDGDNTWUDP-KOMQPUFPSA-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: 425.49Molecular Weight (Monoisotopic): 425.2063AlogP: 2.16#Rotatable Bonds: 8
Polar Surface Area: 124.26Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.16CX Basic pKa: 6.05CX LogP: 0.77CX LogD: 0.75
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.48Np Likeness Score: -1.13

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