ID: ALA2374454
PubChem CID: 73354862
Max Phase: Preclinical
Molecular Formula: C40H73N3O15P2
Molecular Weight: 897.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC
Standard InChI: InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38+,39-/m1/s1
Standard InChI Key: ICFWXMWHAMIZGF-JPDIHLMVSA-N
Molfile:
RDKit 2D
60 61 0 0 0 0 0 0 0 0999 V2000
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10.4058 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7160 -9.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 15 1 6
16 3 2 0
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31 25 1 6
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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: Yes | 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: 897.98 | Molecular Weight (Monoisotopic): 897.4517 | AlogP: 7.55 | #Rotatable Bonds: 36 |
| 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: 7.78 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 60 | QED Weighted: 0.02 | Np Likeness Score: 0.90 |
| 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] |
Source(1):