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ID: ALA3416051
Max Phase: Preclinical
Molecular Formula: C13H16Cl2FNO
Molecular Weight: 255.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
Standard InChI: InChI=1S/C13H15ClFNO.ClH/c1-8(15)7-17-13-3-2-10(14)5-12(13)11-4-9(11)6-16;/h2-3,5,9,11H,1,4,6-7,16H2;1H/t9-,11+;/m1./s1
Standard InChI Key: SQRGDUIVPQUHPV-XQKZEKTMSA-N
Associated Targets(Human)
HERG 29587 Activities
Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A 122 Activities
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Liver microsome 8277 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Associated Targets(non-human)
Plasma 6361 Activities
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Brain 4203 Activities
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Salmonella typhimurium 15756 Activities
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Liver 8163 Activities
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Mus musculus 284745 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: 255.72 | Molecular Weight (Monoisotopic): 255.0826 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 2.53 | CX LogD: 0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -0.26 |
References
| 1. Cheng J, Giguère PM, Onajole OK, Lv W, Gaisin A, Gunosewoyo H, Schmerberg CM, Pogorelov VM, Rodriguiz RM, Vistoli G, Wetsel WC, Roth BL, Kozikowski AP.. (2015) Optimization of 2-phenylcyclopropylmethylamines as selective serotonin 2C receptor agonists and their evaluation as potential antipsychotic agents., 58 (4): [PMID:25633969] [10.1021/jm5019274] |
Source
Source(1):