| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA81839
Max Phase: Preclinical
Molecular Formula: C15H12ClN5O
Molecular Weight: 313.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
Standard InChI: InChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22)
Standard InChI Key: OHFLESATPONDTK-UHFFFAOYSA-N
Associated Targets(Human)
PNP Tclin Purine nucleoside phosphorylase (774 Activities)
Associated Targets(non-human)
PNP Purine nucleoside phosphorylase (323 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pnp Purine nucleoside phosphorylase (4 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pnp Purine-nucleoside phosphorylase (70 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 313.75 | Molecular Weight (Monoisotopic): 313.0730 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: 1.80 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.78 |
References
| 1. Farutin V, Masterson L, Andricopulo AD, Cheng J, Riley B, Hakimi R, Frazer JW, Cordes EH.. (1999) Structure-activity relationships for a class of inhibitors of purine nucleoside phosphorylase., 42 (13): [PMID:10395483] [10.1021/jm990037y] |
| 2. Niwas S, Chand P, Pathak VP, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 5. 9-Deazahypoxanthines., 37 (15): [PMID:8057293] [10.1021/jm00041a027] |
| 3. Erion MD, Niwas S, Rose JD, Ananthan S, Allen M, Secrist JA, Babu YS, Bugg CE, Guida WC, Ealick SE.. (1993) Structure-based design of inhibitors of purine nucleoside phosphorylase. 3. 9-Arylmethyl derivatives of 9-deazaguanine substituted on the methylene group., 36 (24): [PMID:8254607] [10.1021/jm00076a004] |
Source
Source(1):