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ID: ALA4765124
Max Phase: Preclinical
Molecular Formula: C26H26BrNO3
Molecular Weight: 480.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1
Standard InChI: InChI=1S/C26H26BrNO3/c27-25-21(9-6-10-23(25)20-7-2-1-3-8-20)18-31-22-14-12-19(13-15-22)17-28-16-5-4-11-24(28)26(29)30/h1-3,6-10,12-15,24H,4-5,11,16-18H2,(H,29,30)/t24-/m0/s1
Standard InChI Key: ACKVFEIIXDXISB-DEOSSOPVSA-N
Associated Targets(Human)
Programmed cell death 1 ligand 1 299 Activities
Programmed cell death protein 1/Programmed cell death 1 ligand 1 1367 Activities
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Jurkat 10389 Activities
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Associated Targets(non-human)
Programmed cell death 1 ligand 1 33 Activities
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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: 480.40 | Molecular Weight (Monoisotopic): 479.1096 | AlogP: 6.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 9.39 | CX LogP: 3.71 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.58 |
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):