ID: ALA211153
Chembl Id: CHEMBL211153
PubChem CID: 44414290
Max Phase: Preclinical
Molecular Formula: C11H12ClN
Molecular Weight: 193.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc2c(c1)C[C@@H]1CNC[C@H]21
Standard InChI: InChI=1S/C11H12ClN/c12-9-1-2-10-7(4-9)3-8-5-13-6-11(8)10/h1-2,4,8,11,13H,3,5-6H2/t8-,11+/m1/s1
Standard InChI Key: LJFGIJGOJASCOG-KCJUWKMLSA-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: 193.68 | Molecular Weight (Monoisotopic): 193.0658 | AlogP: 2.20 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.00 | CX LogP: 2.29 | CX LogD: -0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.67 | Np Likeness Score: 0.24 |
| 1. Huck BR, Llamas L, Robarge MJ, Dent TC, Song J, Hodnick WF, Crumrine C, Stricker-Krongrad A, Harrington J, Brunden KR, Bennani YL.. (2006) The design and synthesis of a tricyclic single-nitrogen scaffold that serves as a 5-HT2C receptor agonist., 16 (15): [PMID:16750364] [10.1016/j.bmcl.2006.04.070] |
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