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ID: ALA4746834
Max Phase: Preclinical
Molecular Formula: C13H22ClNO
Molecular Weight: 207.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1OCC(N)C(C)C.Cl
Standard InChI: InChI=1S/C13H21NO.ClH/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H
Standard InChI Key: KBHCAYJQLDMQHJ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Left atrium 264 Activities
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Right atrium 265 Activities
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Aorta 327 Activities
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Ileum 856 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 207.32 | Molecular Weight (Monoisotopic): 207.1623 | AlogP: 2.67 | #Rotatable Bonds: 4 |
| 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: 9.62 | CX LogP: 3.35 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -0.24 |
References
| 1. Roselli M,Carocci A,Budriesi R,Micucci M,Toma M,Di Cesare Mannelli L,Lovece A,Catalano A,Cavalluzzi MM,Bruno C,De Palma A,Contino M,Perrone MG,Colabufo NA,Chiarini A,Franchini C,Ghelardini C,Habtemariam S,Lentini G. (2016) Synthesis, antiarrhythmic activity, and toxicological evaluation of mexiletine analogues., 121 [PMID:27267000] [10.1016/j.ejmech.2016.05.046] |
Source
Source(1):