ID: ALA1774180
Chembl Id: CHEMBL1774180
PubChem CID: 24963094
Max Phase: Preclinical
Molecular Formula: C26H50N3O7P
Molecular Weight: 547.67
Molecule Type: Small molecule
Associated Items:
Synonyms: 13-Methyl-Tetradecyloxypropyl Cidofovir | 13M-TDP-CDV|CHEMBL1774180|13-Methyltetradecyloxypropyl cidofovir|13-Methyl-Tetradecyloxypropyl Cidofovir|[(1S)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methyl-[3-(13-methyltetradecoxy)propoxy]phosphinic acid
Canonical SMILES: CC(C)CCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
Standard InChI: InChI=1S/C26H50N3O7P/c1-23(2)14-11-9-7-5-3-4-6-8-10-12-17-34-18-13-19-36-37(32,33)22-35-24(21-30)20-29-16-15-25(27)28-26(29)31/h15-16,23-24,30H,3-14,17-22H2,1-2H3,(H,32,33)(H2,27,28,31)/t24-/m0/s1
Standard InChI Key: BIQYRCGQZDOWOC-DEOSSOPVSA-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: 547.67 | Molecular Weight (Monoisotopic): 547.3386 | AlogP: 4.72 | #Rotatable Bonds: 24 |
| Polar Surface Area: 146.13 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.40 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: 0.31 |
| 1. Ruiz J, Beadle JR, Buller RM, Schreiwer J, Prichard MN, Keith KA, Lewis KC, Hostetler KY.. (2011) Synthesis, metabolic stability and antiviral evaluation of various alkoxyalkyl esters of cidofovir and 9-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]adenine., 19 (9): [PMID:21493074] [10.1016/j.bmc.2011.03.034] |
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