ID: ALA441531
Chembl Id: CHEMBL441531
PubChem CID: 44414039
Max Phase: Preclinical
Molecular Formula: C12H13Cl2N
Molecular Weight: 242.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1c2c(ccc(Cl)c2Cl)[C@H]2CNC[C@H]21
Standard InChI: InChI=1S/C12H13Cl2N/c1-6-8-4-15-5-9(8)7-2-3-10(13)12(14)11(6)7/h2-3,6,8-9,15H,4-5H2,1H3/t6-,8+,9-/m1/s1
Standard InChI Key: OAZZLOFRPKQVFH-BWVDBABLSA-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: 242.15 | Molecular Weight (Monoisotopic): 241.0425 | AlogP: 3.41 | #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: 10.95 | CX LogP: 3.18 | CX LogD: 0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: 0.06 |
| 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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