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ID: ALA3099483
PubChem CID: 73056462
Max Phase: Preclinical
Molecular Formula: C17H21NO3
Molecular Weight: 287.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN([11CH3])C2
Standard InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m1/s1/i1-1
Standard InChI Key: ASUTZQLVASHGKV-CTPQCZGMSA-N
Molfile:
RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 19.0344 -4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1379 -5.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3488 -4.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3331 -5.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7472 -3.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9101 -5.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3458 -3.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5011 -5.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2582 -4.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7792 -3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0979 -5.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5402 -5.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3616 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3067 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1348 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5770 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0765 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3584 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -1.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7342 -5.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7677 -6.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4749 -3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 5 1 0 4 1 1 0 5 1 1 0 6 4 2 0 7 1 1 0 8 16 1 0 1 9 1 6 10 5 1 0 11 6 1 0 12 2 2 0 13 7 2 0 14 6 1 0 15 14 2 0 16 9 1 0 17 13 1 0 18 12 1 0 17 19 1 1 20 8 1 0 21 18 1 0 5 22 1 6 3 2 1 0 17 10 1 0 11 8 1 0 15 12 1 0 M ISO 1 20 11 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 287.36 | Molecular Weight (Monoisotopic): 287.1521 | AlogP: 1.85 | #Rotatable Bonds: 1 |
Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.58 | CX LogP: 1.16 | CX LogD: -0.04 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: 2.11 |
1. Kimura H, Kawai T, Hamashima Y, Kawashima H, Miura K, Nakaya Y, Hirasawa M, Arimitsu K, Kajimoto T, Ohmomo Y, Ono M, Node M, Saji H.. (2014) Synthesis and evaluation of (-)- and (+)-[¹¹C]galanthamine as PET tracers for cerebral acetylcholinesterase imaging., 22 (1): [PMID:24315193] [10.1016/j.bmc.2013.11.026] |
Source(1):