| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA567306
Max Phase: Preclinical
Molecular Formula: C21H24N7O8P
Molecular Weight: 533.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C21H24N7O8P/c1-11-9-28(21(31)24-19(11)29)17-7-15(25-27-22)16(36-17)10-35-37(32,33)26-18(20(30)34-2)13-8-23-14-6-4-3-5-12(13)14/h3-6,8-9,15-18,23H,7,10H2,1-2H3,(H,24,29,31)(H2,26,32,33)/t15-,16+,17+,18-/m0/s1
Standard InChI Key: LYFMNKDDIWHHAD-MLHJIOFPSA-N
Associated Targets(Human)
Histidine triad nucleotide-binding protein 1 104 Activities
Molecule Features
| 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 |
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: 533.44 | Molecular Weight (Monoisotopic): 533.1424 | AlogP: 1.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 213.50 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.24 | CX Basic pKa: | CX LogP: 0.89 | CX LogD: -1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.10 | Np Likeness Score: 0.47 |
References
| 1. Cheng J, Zhou X, Chou TF, Ghosh B, Liu B, Wagner CR.. (2009) Identification of the amino acid-AZT-phosphoramidase by affinity T7 phage display selection., 19 (22): [PMID:19825512] [10.1016/j.bmcl.2009.09.067] |
Source
Source(1):