| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3251095
Max Phase: Preclinical
Molecular Formula: C16H20N2O6
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C14H18N2O2.C2H2O4/c1-10(17)18-12-4-5-14-13(8-12)11(9-15-14)6-7-16(2)3;3-1(4)2(5)6/h4-5,8-9,15H,6-7H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: UMWZWVYJJZZIKJ-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1 (5-HT1) receptor 408 Activities
Stomach 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 1.91 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.07 |
References
| 1. Glennon RA, Gessner PK, Godse DD, Kline BJ.. (1979) Bufotenine esters., 22 (11): [PMID:533890] [10.1021/jm00197a025] |
Source
Source(1):