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ID: ALA2426371
Max Phase: Preclinical
Molecular Formula: C18H23BrN2O
Molecular Weight: 363.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
Standard InChI: InChI=1S/C18H23BrN2O/c19-16-5-3-4-13(10-16)18(22)21-11-14-6-7-15(12-21)17(14)20-8-1-2-9-20/h3-5,10,14-15,17H,1-2,6-9,11-12H2
Standard InChI Key: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
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L3MBTL4 Tbio Lethal(3)malignant brain tumor-like protein 4 (125 Activities)
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MBTD1 Tbio MBT domain-containing protein 1 (145 Activities)
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SFMBT1 Tbio Scm-like with four mbt domains 1, isoform CRA_b (107 Activities)
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CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.30 | Molecular Weight (Monoisotopic): 362.0994 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 2.97 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.72 |
References
| 1. James LI, Korboukh VK, Krichevsky L, Baughman BM, Herold JM, Norris JL, Jin J, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV.. (2013) Small-molecule ligands of methyl-lysine binding proteins: optimization of selectivity for L3MBTL3., 56 (18): [PMID:24040942] [10.1021/jm400919p] |
| 2. Herold JM, James LI, Korboukh VK, Gao C, Coil KE, Bua DJ, Norris JL, Kireev DB, Brown PJ, Jin J, Janzen WP, Gozani O, Frye SV. (2012) Structureactivity relationships of methyl-lysine reader antagonists, 3 (1): [10.1039/C1MD00195G] |
Source
Source(1):