| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1794646
Max Phase: Preclinical
Molecular Formula: C9H15N6O4P
Molecular Weight: 302.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O
Standard InChI: InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/t5-/m0/s1
Standard InChI Key: LWEKFDHXJHJYGB-YFKPBYRVSA-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: 302.23 | Molecular Weight (Monoisotopic): 302.0892 | AlogP: -0.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 162.40 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -5.31 | CX Basic pKa: 6.56 | CX LogP: -4.26 | CX LogD: -3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.29 |
References
| 1. Wielgus-Kutrowska B, Breer K, Hashimoto M, Hikishima S, Yokomatsu T, Narczyk M, Dyzma A, Girstun A, Staroń K, Bzowska A.. (2012) Trimeric purine nucleoside phosphorylase: exploring postulated one-third-of-the-sites binding in the transition state., 20 (22): [PMID:23040896] [10.1016/j.bmc.2012.08.045] |
Source
Source(1):