Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

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

ID: ALA1290416

PubChem CID: 50915250

Max Phase: Preclinical

Molecular Formula: C19H32N8O5

Molecular Weight: 452.52

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCNCCN(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/C19H32N8O5/c1-2-4-22-5-7-26(6-3-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-25-13-16(21)23-9-24-17(13)27/h9-12,14-15,18,22,28-29H,2-8,20H2,1H3,(H,30,31)(H2,21,23,24)/t11-,12+,14+,15+,18+/m0/s1

Standard InChI Key:  WGYQMJXHDZMRDS-URQYDQELSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.7616   -0.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -2.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.5645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -1.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -3.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -3.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    0.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.8138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -3.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  6 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 13 16  1  1
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  1
 25  1  1  0
 10 26  1  0
  7 27  1  6
 24 28  1  0
 12 29  1  6
 11 30  1  6
  8 31  1  0
  5 32  1  0
  6 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: 452.52Molecular Weight (Monoisotopic): 452.2496AlogP: -1.87#Rotatable Bonds: 12
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: 10.16CX LogP: -4.59CX LogD: -6.09
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.20Np Likeness Score: 0.48

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