| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA65384
Max Phase: Preclinical
Molecular Formula: C12H10ClN5O
Molecular Weight: 275.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]c(NCc2cccc(Cl)c2)nc2ncnc1-2
Standard InChI: InChI=1S/C12H10ClN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
Standard InChI Key: USSCTAIMYJJKTN-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 140 Activities
Thymidine kinase 276 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.70 | Molecular Weight (Monoisotopic): 275.0574 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.72 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.13 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 1.39 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.34 |
References
| 1. Hildebrand C, Sandoli D, Focher F, Gambino J, Ciarrocchi G, Spadari S, Wright G.. (1990) Structure-activity relationships of N2-substituted guanines as inhibitors of HSV1 and HSV2 thymidine kinases., 33 (1): [PMID:2153203] [10.1021/jm00163a033] |
Source
Source(1):