| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3398502
Max Phase: Preclinical
Molecular Formula: C30H35NO7
Molecular Weight: 521.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCN2CCC[C@@H]2[C@@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C30H35NO7/c1-35-24-12-6-21(7-13-24)30(22-8-14-25(36-2)15-9-22,23-10-16-26(37-3)17-11-23)38-20-19-31-18-4-5-27(31)28(32)29(33)34/h6-17,27-28,32H,4-5,18-20H2,1-3H3,(H,33,34)/t27-,28-/m1/s1
Standard InChI Key: PONNCRQNJCYCMA-VSGBNLITSA-N
Associated Targets(non-human)
GABA transporter 3 681 Activities
GABA transporter 4 930 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA transporter 1 1980 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA transporter 2 451 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 521.61 | Molecular Weight (Monoisotopic): 521.2414 | AlogP: 3.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 97.69 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.60 | CX Basic pKa: 9.02 | CX LogP: 1.56 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: 0.06 |
References
| 1. Steffan T, Renukappa-Gutke T, Höfner G, Wanner KT.. (2015) Design, synthesis and SAR studies of GABA uptake inhibitors derived from 2-substituted pyrrolidine-2-yl-acetic acids., 23 (6): [PMID:25698617] [10.1016/j.bmc.2015.01.035] |
Source
Source(1):