| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA376267
Max Phase: Preclinical
Molecular Formula: C14H18N2O5
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C14H18N2O5/c1-2-3-4-5-9-7-16(14(20)15-13(9)19)12-6-10(18)11(8-17)21-12/h7,10-12,17-18H,2-3,6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m0/s1
Standard InChI Key: HRSBDXXXHGAUJF-QJPTWQEYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
L1210 27553 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 |
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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: 294.31 | Molecular Weight (Monoisotopic): 294.1216 | AlogP: -0.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 0.88 |
References
| 1. De Clercq E, Descamps J, Balzarini J, Giziewicz J, Barr PJ, Robins MJ.. (1983) Nucleic acid related compounds. 40. Synthesis and biological activities of 5-alkynyluracil nucleosides., 26 (5): [PMID:6302254] [10.1021/jm00359a008] |
| 2. Helguera AM, Rodríguez-Borges JE, García-Mera X, Fernández F, Cordeiro MN.. (2007) Probing the anticancer activity of nucleoside analogues: a QSAR model approach using an internally consistent training set., 50 (7): [PMID:17341060] [10.1021/jm061445m] |
| 3. Meneni S, Ott I, Sergeant CD, Sniady A, Gust R, Dembinski R.. (2007) 5-Alkynyl-2'-deoxyuridines: chromatography-free synthesis and cytotoxicity evaluation against human breast cancer cells., 15 (8): [PMID:17336074] [10.1016/j.bmc.2007.01.048] |
Source
Source(1):