ID: ALA296690
Chembl Id: CHEMBL296690
PubChem CID: 44290253
Max Phase: Preclinical
Molecular Formula: C19H22FN3O5
Molecular Weight: 391.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3F)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C19H22FN3O5/c1-2-11-10-23(19(27)22-18(11)26)17-8-14(24)15(28-17)9-21-16(25)7-12-5-3-4-6-13(12)20/h3-6,10,14-15,17,24H,2,7-9H2,1H3,(H,21,25)(H,22,26,27)/t14-,15+,17+/m0/s1
Standard InChI Key: LHLGXBIUFYLITD-ZMSDIMECSA-N
| 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: 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: 391.40 | Molecular Weight (Monoisotopic): 391.1543 | AlogP: 0.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: ┄ | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
| 1. Martin JA, Lambert RW, Merrett JH, Parkes KE, Thomas GJ, Baker SJ, Bushnell DJ, Cansfield JE, Dunsdon SJ, Freeman AC, Hopkins RA, Johns IR, Keech E, Simmonite H, Walmsley A, Wong Kai-In P, Holland M.. (2001) Nucleoside analogues as highly potent and selective inhibitors of herpes simplex virus thymidine kinase., 11 (13): [PMID:11425530] [10.1016/s0960-894x(01)00256-6] |
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