| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3629580
Max Phase: Preclinical
Molecular Formula: C37H43ClN6O5
Molecular Weight: 687.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(C(=O)CN2CCN(C)CC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
Standard InChI: InChI=1S/C37H43ClN6O5/c1-26(2)49-34-13-8-27(33(45)23-41-16-14-40(3)15-17-41)22-32(34)44-35(39-31-7-5-4-6-30(31)37(44)47)24-42-18-20-43(21-19-42)36(46)25-48-29-11-9-28(38)10-12-29/h4-13,22,26H,14-21,23-25H2,1-3H3
Standard InChI Key: BKXVJIGHOPYEME-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: 687.24 | Molecular Weight (Monoisotopic): 686.2983 | AlogP: 3.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.45 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 3.65 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: -1.49 |
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):