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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
35 37 0 0 0 0 0 0 0 0999 V2000
-1.7616 -1.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -3.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -2.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -2.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -2.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -2.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -4.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -4.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -4.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 2.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 3.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -2.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -0.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -4.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -4.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -0.4683 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
26 27 1 0
27 28 1 0
28 29 1 0
24 30 1 0
5 31 1 0
6 31 1 0
8 32 1 0
11 33 1 6
12 34 1 6
7 35 1 6
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 494.60Molecular Weight (Monoisotopic): 494.2965AlogP: -0.70#Rotatable Bonds: 15Polar Surface Area: 197.90Molecular Species: ZWITTERIONHBA: 12HBD: 6#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 8#RO5 Violations (Lipinski): 2CX Acidic pKa: 1.67CX Basic pKa: 10.17CX LogP: -3.25CX LogD: -4.76Aromatic 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 ]