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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)(hexyl)amino)butanoic acid

ID: ALA1290526

PubChem CID: 52944960

Max Phase: Preclinical

Molecular Formula: C20H33N7O5

Molecular Weight: 451.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCN(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/C20H33N7O5/c1-2-3-4-5-7-26(8-6-12(21)20(30)31)9-13-15(28)16(29)19(32-13)27-11-25-14-17(22)23-10-24-18(14)27/h10-13,15-16,19,28-29H,2-9,21H2,1H3,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1

Standard InChI Key:  PUFLVFWUSGLSNL-BPAMBQHCSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.2092   -4.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -6.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -6.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -5.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -4.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -5.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -5.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -4.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -5.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -6.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -6.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -6.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -5.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -6.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -2.9183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -6.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145   -5.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  1
 14 18  1  0
 17 15  1  0
 15 16  2  0
 16 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  1
 23  1  1  0
 10 24  1  6
  6 25  1  6
  9 26  1  6
 22 27  1  0
  7 28  1  0
  5 29  1  0
  1  2  1  0
 29 30  1  0
  1  3  1  0
 30 31  1  0
  2  4  1  0
 31 32  1  0
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: 451.53Molecular Weight (Monoisotopic): 451.2543AlogP: -0.29#Rotatable Bonds: 12
Polar Surface Area: 185.87Molecular Species: ZWITTERIONHBA: 11HBD: 5
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.81CX Basic pKa: 9.19CX LogP: -2.65CX LogD: -2.75
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.27Np Likeness Score: 0.65

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