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ID: ALA3238417
PubChem CID: 90671786
Max Phase: Preclinical
Molecular Formula: C19H19BrN2O2S
Molecular Weight: 419.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCSCc1cccc(-n2ccc3cc(Br)ccc32)c1)C(=O)O
Standard InChI: InChI=1S/C19H19BrN2O2S/c20-15-4-5-18-14(11-15)6-8-22(18)16-3-1-2-13(10-16)12-25-9-7-17(21)19(23)24/h1-6,8,10-11,17H,7,9,12,21H2,(H,23,24)/t17-/m0/s1
Standard InChI Key: CWXNJAWEEBLDFX-KRWDZBQOSA-N
Molfile:
RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 6.9987 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -4.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7124 -4.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -3.4087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 -2.9896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0261 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2199 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4414 -2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8903 -3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1462 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 -4.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5028 -3.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2441 -2.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3108 -3.8217 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -2.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -3.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -4.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -2.1717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 14 1 0 13 11 1 0 11 12 2 0 12 10 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 9 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 21 25 1 1 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: 419.34 | Molecular Weight (Monoisotopic): 418.0351 | AlogP: 4.43 | #Rotatable Bonds: 7 |
Polar Surface Area: 68.25 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 2.30 | CX Basic pKa: 9.50 | CX LogP: 2.18 | CX LogD: 2.18 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.03 |
1. Kashyap S, Sandler J, Peters U, Martinez EJ, Kapoor TM.. (2014) Using 'biased-privileged' scaffolds to identify lysine methyltransferase inhibitors., 22 (7): [PMID:24650704] [10.1016/j.bmc.2014.02.024] |
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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