ID: ALA1774181
Chembl Id: CHEMBL1774181
PubChem CID: 24969808
Max Phase: Preclinical
Molecular Formula: C25H48N3O7P
Molecular Weight: 533.65
Molecule Type: Small molecule
Associated Items:
Synonyms: 12-Methyl-Tridecyloxypropyl Cidofovir | 12M-TRDP-CDV|CHEMBL1774181|12-Methyltridecyloxypropyl cidofovir|12-Methyl-Tridecyloxypropyl Cidofovir|[(1S)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methyl-[3-(12-methyltridecoxy)propoxy]phosphinic acid
Canonical SMILES: CC(C)CCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
Standard InChI: InChI=1S/C25H48N3O7P/c1-22(2)13-10-8-6-4-3-5-7-9-11-16-33-17-12-18-35-36(31,32)21-34-23(20-29)19-28-15-14-24(26)27-25(28)30/h14-15,22-23,29H,3-13,16-21H2,1-2H3,(H,31,32)(H2,26,27,30)/t23-/m0/s1
Standard InChI Key: GYWNAFZHJDLEAB-QHCPKHFHSA-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: 533.65 | Molecular Weight (Monoisotopic): 533.3230 | AlogP: 4.33 | #Rotatable Bonds: 23 |
| 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: 3.58 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: 0.32 |
| 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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