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ID: ALA1290526
PubChem CID: 52944960
Max Phase: Preclinical
Molecular Formula: C20H33N7O5
Molecular Weight: 451.53
Molecule Type: Small molecule
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 451.53 | Molecular Weight (Monoisotopic): 451.2543 | AlogP: -0.29 | #Rotatable Bonds: 12 |
Polar Surface Area: 185.87 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 2.81 | CX Basic pKa: 9.19 | CX LogP: -2.65 | CX LogD: -2.75 |
Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: 0.65 |
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] |
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