ID: ALA3220194
Chembl Id: CHEMBL3220194
PubChem CID: 83748040
Max Phase: Preclinical
Molecular Formula: C13H17BrN2O
Molecular Weight: 297.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC1CCN(C(=O)c2cccc(Br)c2)CC1
Standard InChI: InChI=1S/C13H17BrN2O/c1-15-12-5-7-16(8-6-12)13(17)10-3-2-4-11(14)9-10/h2-4,9,12,15H,5-8H2,1H3
Standard InChI Key: YCILHTXBJHHQPN-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 |
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| Molecular Weight: 297.20 | Molecular Weight (Monoisotopic): 296.0524 | AlogP: 2.27 | #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: 10.38 | CX LogP: 1.68 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.91 | Np Likeness Score: -1.38 |
| 1. 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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