N-(2-(1H-benzo[d]imidazol-2-yl)ethyl)-2-chloro-4-nitroaniline

ID: ALA3915921

Chembl Id: CHEMBL3915921

PubChem CID: 2865059

Max Phase: Preclinical

Molecular Formula: C15H13ClN4O2

Molecular Weight: 316.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(NCCc2nc3ccccc3[nH]2)c(Cl)c1

Standard InChI:  InChI=1S/C15H13ClN4O2/c16-11-9-10(20(21)22)5-6-12(11)17-8-7-15-18-13-3-1-2-4-14(13)19-15/h1-6,9,17H,7-8H2,(H,18,19)

Standard InChI Key:  BGAGBDAFWIXVCJ-UHFFFAOYSA-N

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ehmt2 Histone-lysine N-methyltransferase EHMT2 (20 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: 316.75Molecular Weight (Monoisotopic): 316.0727AlogP: 3.78#Rotatable Bonds: 5
Polar Surface Area: 83.85Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.44CX Basic pKa: 6.06CX LogP: 3.31CX LogD: 3.29
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.55Np Likeness Score: -2.18

References

1. Kondengaden SM, Luo LF, Huang K, Zhu M, Zang L, Bataba E, Wang R, Luo C, Wang B, Li KK, Wang PG..  (2016)  Discovery of novel small molecule inhibitors of lysine methyltransferase G9a and their mechanism in leukemia cell lines.,  122  [PMID:27393948] [10.1016/j.ejmech.2016.06.028]

Source