| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA385954
Max Phase: Preclinical
Molecular Formula: C30H29N3O4
Molecular Weight: 495.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(C(OC/C=C\Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C30H29N3O4/c1-22-21-33(29(36)32-27(22)34)19-9-10-20-37-30(24-11-5-3-6-12-24,25-13-7-4-8-14-25)26-17-15-23(16-18-26)28(35)31-2/h3-18,21H,19-20H2,1-2H3,(H,31,35)(H,32,34,36)/b10-9-
Standard InChI Key: UOCXTBVLUKRGQL-KTKRTIGZSA-N
Associated Targets(Human)
Thymidine kinase, mitochondrial 96 Activities
Associated Targets(non-human)
Thymidine kinase 140 Activities
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Deoxynucleoside kinase 95 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: 495.58 | Molecular Weight (Monoisotopic): 495.2158 | AlogP: 3.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -0.49 |
References
| 1. Hernandez AI, Familiar O, Negri A, Rodríguez-Barrios F, Gago F, Karlsson A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ.. (2006) N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors., 49 (26): [PMID:17181158] [10.1021/jm0610550] |
Source
Source(1):