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ID: ALA37607
Max Phase: Preclinical
Molecular Formula: C12H16INO2
Molecular Weight: 206.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
Standard InChI: InChI=1S/C12H16NO2.HI/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: DMOMXUSXIBJYED-UHFFFAOYSA-M
Associated Targets(Human)
MAOA Tclin Monoamine oxidase A (11911 Activities)
MAOB Tclin Monoamine oxidase B (8835 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 206.26 | Molecular Weight (Monoisotopic): 206.1176 | AlogP: 1.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.87 | CX LogD: -1.87 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: 1.51 |
References
| 1. Bembenek ME, Abell CW, Chrisey LA, Rozwadowska MD, Gessner W, Brossi A.. (1990) Inhibition of monoamine oxidases A and B by simple isoquinoline alkaloids: racemic and optically active 1,2,3,4-tetrahydro-, 3,4-dihydro-, and fully aromatic isoquinolines., 33 (1): [PMID:2296014] [10.1021/jm00163a025] |
| 2. PubChem BioAssay data set, |
Source
Source(2):