(R)-3-(((6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)amino)isonicotinic acid

ID: ALA4211946

Chembl Id: CHEMBL4211946

PubChem CID: 90253505

Max Phase: Preclinical

Molecular Formula: C18H20N2O3

Molecular Weight: 312.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O

Standard InChI:  InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1

Standard InChI Key:  NXQKMWGCRMQRSS-ZDUSSCGKSA-N

Associated Targets(Human)

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IMR-90 (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KYSE-150 cell line (174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 312.37Molecular Weight (Monoisotopic): 312.1474AlogP: 3.32#Rotatable Bonds: 5
Polar Surface Area: 71.45Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.31CX Basic pKa: 2.50CX LogP: 3.10CX LogD: 0.27
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.89Np Likeness Score: -0.28

References

1. Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB..  (2017)  Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.,  (8): [PMID:28835804] [10.1021/acsmedchemlett.7b00220]

Source