N-((1r,4r)-4-Hydroxycyclohexyl)-6-(thiazol-5-yl)-1H-indole-4-carboxamide

ID: ALA5171265

Chembl Id: CHEMBL5171265

PubChem CID: 156339399

Max Phase: Preclinical

Molecular Formula: C18H19N3O2S

Molecular Weight: 341.44

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CC[C@H](O)CC1)c1cc(-c2cncs2)cc2[nH]ccc12

Standard InChI:  InChI=1S/C18H19N3O2S/c22-13-3-1-12(2-4-13)21-18(23)15-7-11(17-9-19-10-24-17)8-16-14(15)5-6-20-16/h5-10,12-13,20,22H,1-4H2,(H,21,23)/t12-,13-

Standard InChI Key:  VMXKJBJKBKUXAU-JOCQHMNTSA-N

Alternative Forms

  1. Parent:

    ALA5171265

    ---

Associated Targets(Human)

CD38 Tclin 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

Calculated Properties

Molecular Weight: 341.44Molecular Weight (Monoisotopic): 341.1198AlogP: 3.32#Rotatable Bonds: 3
Polar Surface Area: 78.01Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.78CX LogP: 1.86CX LogD: 1.86
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.68Np Likeness Score: -0.67

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