| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA566411
Max Phase: Preclinical
Molecular Formula: C19H22N7O6P
Molecular Weight: 475.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H22N7O6P/c20-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-6-10-5-21-12-4-2-1-3-11(10)12/h1-5,8-9,13,15-16,19,21,27-28H,6-7H2,(H2,20,22,23)(H2,25,29,30)/t13-,15-,16-,19-/m1/s1
Standard InChI Key: UXTBGBWUKHKHNR-NVQRDWNXSA-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: 475.40 | Molecular Weight (Monoisotopic): 475.1369 | AlogP: 0.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 193.66 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.53 | CX Basic pKa: 4.92 | CX LogP: -2.27 | CX LogD: -3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: 0.70 |
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):