ID: ALA1927026
Chembl Id: CHEMBL1927026
PubChem CID: 40578307
Max Phase: Preclinical
Molecular Formula: C10H15NO
Molecular Weight: 165.24
Molecule Type: Small molecule
Associated Items:
Synonyms: (S)-M-Methoxyamphetamine | CHEMBL1927026|(S)-M-Methoxyamphetamine|(s)-1-(3-anisyl)ethanamine|SCHEMBL3293027|VEJWNIYARKAHFI-QMMMGPOBSA-N|BDBM50359503|(S)-2-(3-methoxy-phenyl)-1-methyl-ethylamine
Canonical SMILES: COc1cccc(C[C@H](C)N)c1
Standard InChI: InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/t8-/m0/s1
Standard InChI Key: VEJWNIYARKAHFI-QMMMGPOBSA-N
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| Natural Product: Yes | 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: 165.24 | Molecular Weight (Monoisotopic): 165.1154 | AlogP: 1.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.99 | CX LogP: 1.65 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.74 | Np Likeness Score: -0.18 |
| 1. Lewin AH, Miller GM, Gilmour B.. (2011) Trace amine-associated receptor 1 is a stereoselective binding site for compounds in the amphetamine class., 19 (23): [PMID:22037049] [10.1016/j.bmc.2011.10.007] |
| 2. Settimo L, Bellman K, Knegtel RM.. (2013) Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds., [PMID:24249037] [10.1007/s11095-013-1232-z] |
| 3. Glennon RA.. (2017) The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse., 60 (7): [PMID:28244748] [10.1021/acs.jmedchem.7b00085] |
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