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ID: ALA157220
Max Phase: Preclinical
Molecular Formula: C13H8Cl3N5O
Molecular Weight: 356.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1[nH]c(Nc2cccc(C(Cl)=C(Cl)Cl)c2)nc2ncnc1-2
Standard InChI: InChI=1S/C13H8Cl3N5O/c14-8(10(15)16)6-2-1-3-7(4-6)19-13-20-11-9(12(22)21-13)17-5-18-11/h1-5H,(H3,17,18,19,20,21,22)
Standard InChI Key: KBBVZLCYVDAZBG-UHFFFAOYSA-N
Associated Targets(non-human)
Thymidine kinase 140 Activities
Thymidine kinase 131 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: 356.60 | Molecular Weight (Monoisotopic): 354.9794 | AlogP: 4.10 | #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: 4.81 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 2.67 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -0.89 |
References
| 1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE.. (1995) Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases., 38 (1): [PMID:7837239] [10.1021/jm00001a010] |
Source
Source(1):