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(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(2-(hexylamino)ethyl)amino)butanoic acid

ID: ALA1290525

PubChem CID: 50915251

Max Phase: Preclinical

Molecular Formula: C22H38N8O5

Molecular Weight: 494.60

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCNCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H38N8O5/c1-2-3-4-5-7-25-8-10-29(9-6-14(23)22(33)34)11-15-17(31)18(32)21(35-15)30-13-28-16-19(24)26-12-27-20(16)30/h12-15,17-18,21,25,31-32H,2-11,23H2,1H3,(H,33,34)(H2,24,26,27)/t14-,15+,17+,18+,21+/m0/s1

Standard InChI Key:  XWQXPIOHEBRBJA-UQEZQTQMSA-N

Molfile:  

     RDKit          2D

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  7 35  1  6
M  END

Associated Targets(Human)

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 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

Calculated Properties

Molecular Weight: 494.60Molecular Weight (Monoisotopic): 494.2965AlogP: -0.70#Rotatable Bonds: 15
Polar Surface Area: 197.90Molecular Species: ZWITTERIONHBA: 12HBD: 6
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.67CX Basic pKa: 10.17CX LogP: -3.25CX LogD: -4.76
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.17Np Likeness Score: 0.52

References

1. Mori S, Iwase K, Iwanami N, Tanaka Y, Kagechika H, Hirano T..  (2010)  Development of novel bisubstrate-type inhibitors of histone methyltransferase SET7/9.,  18  (23): [PMID:21036620] [10.1016/j.bmc.2010.10.022]
2. Barsyte-Lovejoy, Dalia D and 32 more authors.  2014-09-02  (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.  [PMID:25136132]
3. Kaniskan, H Ümit; Konze, Kyle D and Jin, Jian.  2015-02-26  Selective inhibitors of protein methyltransferases.  [PMID:25406853]
4. Takemoto, Yasushi Y and 16 more authors.  2016-04-28  Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription.  [PMID:27088648]
5. Min, Wenjian and 10 more authors.  2020-04-01  Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7.  [PMID:32088124]

Source