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ID: ALA4749472
Max Phase: Preclinical
Molecular Formula: C24H25BrN2O2
Molecular Weight: 453.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1
Standard InChI: InChI=1S/C24H25BrN2O2/c1-18(28)27-15-14-26-16-19-10-12-22(13-11-19)29-17-21-8-5-9-23(24(21)25)20-6-3-2-4-7-20/h2-13,26H,14-17H2,1H3,(H,27,28)
Standard InChI Key: JXEQXFCHNYOLEQ-UHFFFAOYSA-N
Associated Targets(Human)
Programmed cell death 1 ligand 1 299 Activities
Jurkat 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Programmed cell death protein 1/Programmed cell death 1 ligand 1 1367 Activities
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Associated Targets(non-human)
Programmed cell death 1 ligand 1 33 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: Unknown | 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: 453.38 | Molecular Weight (Monoisotopic): 452.1099 | AlogP: 4.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 4.54 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.69 |
References
| 1. Konieczny M,Musielak B,Kocik J,Skalniak L,Sala D,Czub M,Magiera-Mularz K,Rodriguez I,Myrcha M,Stec M,Siedlar M,Holak TA,Plewka J. (2020) Di-bromo-Based Small-Molecule Inhibitors of the PD-1/PD-L1 Immune Checkpoint., 63 (19.0): [PMID:32936638] [10.1021/acs.jmedchem.0c01260] |
Source
Source(1):