ID: ALA2374453
PubChem CID: 73345784
Max Phase: Preclinical
Molecular Formula: C46H81N3O15P2
Molecular Weight: 978.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCC/C=C/CCCCCCCC
Standard InChI: InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-20,33-34,38-39,43-45,52-53H,3-16,21-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b19-17+,20-18+/t38-,39-,43-,44+,45-/m1/s1
Standard InChI Key: ZUYKTXJVESJZTR-YWMLCQTESA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 978.11 | Molecular Weight (Monoisotopic): 977.5143 | AlogP: 9.45 | #Rotatable Bonds: 40 |
| Polar Surface Area: 265.49 | Molecular Species: ACID | HBA: 16 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 1.86 | CX Basic pKa: ┄ | CX LogP: 9.72 | CX LogD: 4.98 |
| Aromatic Rings: 1 | Heavy Atoms: 66 | QED Weighted: 0.02 | Np Likeness Score: 0.97 |
| 1. Ryu EK, Ross RJ, Matsushita T, MacCoss M, Hong CI, West CR.. (1982) Phospholipid-nucleoside conjugates. 3. Syntheses and preliminary biological evaluation of 1-beta-D-arabinofuranosylcytosine 5'-monophosphate-L-1,2-dipalmitin and selected 1-beta-D-arabinofuranosylcytosine 5-diphosphate-L-1,2-diacylglycerols., 25 (11): [PMID:7143370] [10.1021/jm00353a010] |
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