| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3629574
Max Phase: Preclinical
Molecular Formula: C35H41ClN6O4
Molecular Weight: 645.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
Standard InChI: InChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3
Standard InChI Key: XGKULGPEBBYKCA-UHFFFAOYSA-N
Associated Targets(Human)
Cystine/glutamate transporter 150 Activities
Associated Targets(non-human)
Liver 8163 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 645.20 | Molecular Weight (Monoisotopic): 644.2878 | AlogP: 3.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.17 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 3.76 | CX LogD: 1.95 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: -1.43 |
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] |
| 2. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
Source
Source(1):