| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3037846
Max Phase: Preclinical
Molecular Formula: C32H23N7O14
Molecular Weight: 729.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](n2cnc3ncnc(O)c32)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C32H23N7O14/c1-16(50-30(41)17-2-8-20(9-3-17)37(44)45)24-25(52-31(42)18-4-10-21(11-5-18)38(46)47)26(53-32(43)19-6-12-22(13-7-19)39(48)49)29(51-24)36-15-35-27-23(36)28(40)34-14-33-27/h2-16,24-26,29H,1H3,(H,33,34,40)/t16-,24+,25+,26+,29+/m0/s1
Standard InChI Key: UFILGKHSQWMCTG-VXPINWSASA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 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: 729.57 | Molecular Weight (Monoisotopic): 729.1303 | AlogP: 3.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 281.38 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 21 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 1.29 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.09 | Np Likeness Score: 0.07 |
References
| 1. Nelson V, El Khadem HS.. (1983) Synthesis and antitumor activity of 7- and 9-(6'-deoxy-alpha-L-talofuranosyl) hypoxanthine and 9-(6'-deoxy-alpha-L-talofuranosyl)-6-thiopurine., 26 (10): [PMID:6684690] [10.1021/jm00364a032] |
Source
Source(1):