| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA567111
Max Phase: Preclinical
Molecular Formula: C21H25N4O10P
Molecular Weight: 524.42
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@H](O)[C@@H]1O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C21H25N4O10P/c1-10-8-25(21(30)23-18(10)28)19-17(27)16(26)14(35-19)9-34-36(31,32)24-15(20(29)33-2)12-7-22-13-6-4-3-5-11(12)13/h3-8,14-17,19,22,26-27H,9H2,1-2H3,(H,23,28,30)(H2,24,31,32)/t14-,15+,16-,17-,19-/m1/s1
Standard InChI Key: OHWKDRHKWQTOPR-FSNPWBFUSA-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: 524.42 | Molecular Weight (Monoisotopic): 524.1308 | AlogP: -0.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 205.20 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.44 | CX Basic pKa: | CX LogP: -0.84 | CX LogD: -3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: 0.62 |
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):