| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541742
Max Phase: Preclinical
Molecular Formula: C16H19FN2O4
Molecular Weight: 206.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1ccc2cc(F)ccc21.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C12H15FN2.C4H4O4/c1-14(2)7-8-15-6-5-10-9-11(13)3-4-12(10)15;5-3(6)1-2-4(7)8/h3-6,9H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: ISIHOHHSKNUUIM-WLHGVMLRSA-N
Associated Targets(non-human)
Cortical neurone 598 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 206.26 | Molecular Weight (Monoisotopic): 206.1219 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 8.17 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.24 | CX LogP: 2.46 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -2.10 |
References
| 1. Dunlap LE, Azinfar A, Ly C, Cameron LP, Viswanathan J, Tombari RJ, Myers-Turnbull D, Taylor JC, Grodzki AC, Lein PJ, Kokel D, Olson DE.. (2020) Identification of Psychoplastogenic N,N-Dimethylaminoisotryptamine (isoDMT) Analogues through Structure-Activity Relationship Studies., 63 (3): [PMID:31977208] [10.1021/acs.jmedchem.9b01404] |
Source
Source(1):