ID: ALA2426372
Chembl Id: CHEMBL2426372
PubChem CID: 63259457
Max Phase: Preclinical
Molecular Formula: C16H21BrN2O
Molecular Weight: 337.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
Standard InChI: InChI=1S/C16H21BrN2O/c17-14-4-1-3-13(11-14)16(20)19-9-6-12(7-10-19)15-5-2-8-18-15/h1,3-4,11-12,15,18H,2,5-10H2
Standard InChI Key: RPINHMYGNWFDJA-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.26 | Molecular Weight (Monoisotopic): 336.0837 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.35 | CX LogP: 2.61 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -0.72 |
| 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] |
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