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ID: ALA4440367
PubChem CID: 76286401
Max Phase: Preclinical
Molecular Formula: C10H15F2N2O14P3
Molecular Weight: 518.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
Standard InChI: InChI=1S/C10H15F2N2O14P3/c1-9(11)6(16)10(12,26-7(9)14-3-2-5(15)13-8(14)17)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,6-7,16H,4H2,1H3,(H,21,22)(H,23,24)(H,13,15,17)(H2,18,19,20)/t6-,7+,9+,10+/m0/s1
Standard InChI Key: MTLKGBSETBFUQX-MVHNUAHISA-N
Molfile:
RDKit 2D 31 32 0 0 0 0 0 0 0 0999 V2000 14.0161 -17.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4288 -17.1899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6112 -17.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4317 -16.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8444 -17.1940 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2528 -16.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8473 -16.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2601 -17.2023 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6685 -16.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6675 -18.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9622 -18.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5495 -19.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7323 -19.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1409 -20.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.9192 -19.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9907 -18.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3278 -18.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7035 -18.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4030 -18.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1130 -18.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1262 -17.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4232 -17.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7070 -17.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0034 -17.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8399 -17.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5024 -20.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9669 -17.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5515 -17.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1361 -17.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4247 -16.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9576 -19.2494 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 5 2 0 8 7 2 0 9 8 1 0 15 13 1 0 13 16 1 0 16 17 1 0 17 10 1 0 10 15 1 0 16 18 1 1 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 21 25 2 0 13 12 1 1 13 14 1 0 15 26 1 6 10 11 1 1 11 27 1 0 27 8 1 0 8 28 1 0 28 5 1 0 5 29 1 0 29 2 1 0 2 30 2 0 10 31 1 0 M END
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Molecular Weight: 518.15 | Molecular Weight (Monoisotopic): 517.9704 | AlogP: -0.84 | #Rotatable Bonds: 8 |
Polar Surface Area: 244.14 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
#RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 0.89 | CX Basic pKa: ┄ | CX LogP: -1.64 | CX LogD: -9.05 |
Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: 0.86 |
1. Wang G, Dyatkina N, Prhavc M, Williams C, Serebryany V, Hu Y, Huang Y, Wan J, Wu X, Deval J, Fung A, Jin Z, Tan H, Shaw K, Kang H, Zhang Q, Tam Y, Stoycheva A, Jekle A, Smith DB, Beigelman L.. (2019) Synthesis and Anti-HCV Activities of 4'-Fluoro-2'-Substituted Uridine Triphosphates and Nucleotide Prodrugs: Discovery of 4'-Fluoro-2'- C-methyluridine 5'-Phosphoramidate Prodrug (AL-335) for the Treatment of Hepatitis C Infection., 62 (9): [PMID:30951311] [10.1021/acs.jmedchem.9b00143] |
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