ID: ALA5279127
Chembl Id: CHEMBL5279127
Max Phase: Preclinical
Molecular Formula: C15H21N7O7S
Molecular Weight: 443.44
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@H]2CCCN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11-,15-/m1/s1
Standard InChI Key: LKVJEMXWEODCAY-FGOODDOWSA-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: | 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: 443.44 | Molecular Weight (Monoisotopic): 443.1223 | AlogP: -2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 203.81 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.34 | CX Basic pKa: 9.40 | CX LogP: -3.58 | CX LogD: -3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: 0.64 |
| 1. Serpi M, Ferrari V, Pertusati F.. (2016) Nucleoside Derived Antibiotics to Fight Microbial Drug Resistance: New Utilities for an Established Class of Drugs?, 59 (23): [PMID:27607900] [10.1021/acs.jmedchem.6b00325] |
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