| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273154
Max Phase: Preclinical
Molecular Formula: C22H31N5O12
Molecular Weight: 557.51
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@H]([C@H](O[C@H]2O[C@@H](CN)[C@H](O)[C@@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)O
Standard InChI: InChI=1S/C22H31N5O12/c1-25-5-3-8(20(34)35)26(2)18(33)11(25)16(39-21-15(32)12(29)9(7-23)37-21)17-13(30)14(31)19(38-17)27-6-4-10(28)24-22(27)36/h3-4,6,9,11-17,19,21,29-32H,5,7,23H2,1-2H3,(H,34,35)(H,24,28,36)/t9-,11-,12-,13-,14+,15-,16-,17-,19+,21+/m0/s1
Standard InChI Key: NNRRJUQQUMBTMH-WJMGFUCRSA-N
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 557.51 | Molecular Weight (Monoisotopic): 557.1969 | AlogP: -5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 250.34 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 8.75 | CX LogP: -6.98 | CX LogD: -7.00 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: 1.12 |
References
| 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] |
Source
Source(1):