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ID: ALA2413101
Max Phase: Preclinical
Molecular Formula: C34H33N11O9
Molecular Weight: 739.71
Molecule Type: Small molecule
Associated Items:
ID: ALA2413101
Max Phase: Preclinical
Molecular Formula: C34H33N11O9
Molecular Weight: 739.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNc1ccc([N+](=O)[O-])c2nonc12
Standard InChI: InChI=1S/C34H33N11O9/c46-15-24-30(49)31(50)34(53-24)44-17-39-29-32(37-16-38-33(29)44)41-21-7-3-19(4-8-21)14-26(48)40-20-5-1-18(2-6-20)13-25(47)36-12-11-35-22-9-10-23(45(51)52)28-27(22)42-54-43-28/h1-10,16-17,24,30-31,34-35,46,49-50H,11-15H2,(H,36,47)(H,40,48)(H,37,38,41)/t24-,30-,31-,34-/m1/s1
Standard InChI Key: NBSYYLNUNTVGPG-WCDBERHZSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 739.71 | Molecular Weight (Monoisotopic): 739.2463 | AlogP: 1.58 | #Rotatable Bonds: 14 |
Polar Surface Area: 277.84 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 7 |
#RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 12.41 | CX Basic pKa: 3.36 | CX LogP: 0.87 | CX LogD: 0.87 |
Aromatic Rings: 6 | Heavy Atoms: 54 | QED Weighted: 0.05 | Np Likeness Score: -0.69 |
1. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA.. (2013) Fluorescent ligands for adenosine receptors., 23 (1): [PMID:23200243] [10.1016/j.bmcl.2012.10.112] |
2. Köse M, Gollos S, Karcz T, Fiene A, Heisig F, Behrenswerth A, Kieć-Kononowicz K, Namasivayam V, Müller CE.. (2018) Fluorescent-Labeled Selective Adenosine A2B Receptor Antagonist Enables Competition Binding Assay by Flow Cytometry., 61 (10): [PMID:29681156] [10.1021/acs.jmedchem.7b01627] |
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