| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629578
Max Phase: Preclinical
Molecular Formula: C32H30ClF3N4O5
Molecular Weight: 643.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
Standard InChI: InChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3
Standard InChI Key: MENVOHZNOFFHEG-UHFFFAOYSA-N
Associated Targets(Human)
Cystine/glutamate transporter 150 Activities
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: 643.06 | Molecular Weight (Monoisotopic): 642.1857 | AlogP: 5.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.63 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: -1.42 |
References
| 1. Larraufie MH, Yang WS, Jiang E, Thomas AG, Slusher BS, Stockwell BR.. (2015) Incorporation of metabolically stable ketones into a small molecule probe to increase potency and water solubility., 25 (21): [PMID:26231156] [10.1016/j.bmcl.2015.07.018] |
Source
Source(1):