ID: ALA4103578

Max Phase: Preclinical

Molecular Formula: C15H22N6O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC2CC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C15H22N6O3/c16-8(3-7-1-2-7)4-9-11(22)12(23)15(24-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,15,22-23H,1-4,16H2,(H2,17,18,19)/t8-,9-,11-,12-,15-/m1/s1

Standard InChI Key:  TXEVEOUTGGOOQY-NENBDWHOSA-N

Associated Targets(Human)

Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein-arginine N-methyltransferase 1 867 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

Properties

Molecular Weight: 334.38Molecular Weight (Monoisotopic): 334.1753AlogP: -0.45#Rotatable Bonds: 5
Polar Surface Area: 145.33Molecular Species: BASEHBA: 9HBD: 4
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.48CX Basic pKa: 10.07CX LogP: -0.93CX LogD: -3.44
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.57Np Likeness Score: 1.07

References

1. Liu Q, Cai X, Yang D, Chen Y, Wang Y, Shao L, Wang MW..  (2017)  Cycloalkane analogues of sinefungin as EHMT1/2 inhibitors.,  25  (17): [PMID:28739157] [10.1016/j.bmc.2017.06.032]

Source