| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158599
Max Phase: Preclinical
Molecular Formula: C13H9Cl3N4O
Molecular Weight: 343.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2[nH]cc(Cc3cc(Cl)cc(Cl)c3Cl)c2n1
Standard InChI: InChI=1S/C13H9Cl3N4O/c14-7-2-5(9(16)8(15)3-7)1-6-4-18-11-10(6)19-13(17)20-12(11)21/h2-4,18H,1H2,(H3,17,19,20,21)
Standard InChI Key: RZCKSKZVJBTDGA-UHFFFAOYSA-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: 343.60 | Molecular Weight (Monoisotopic): 341.9842 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 1.85 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -0.54 |
References
| 1. Montgomery JA, Niwas S, Rose JD, Secrist JA, Babu YS, Bugg CE, Erion MD, Guida WC, Ealick SE.. (1993) Structure-based design of inhibitors of purine nucleoside phosphorylase. 1. 9-(arylmethyl) derivatives of 9-deazaguanine., 36 (1): [PMID:8421291] [10.1021/jm00053a008] |
Source
Source(1):