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ID: ALA373370
Max Phase: Preclinical
Molecular Formula: C16H22N2O5
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H22N2O5/c1-2-3-4-5-6-7-11-9-18(16(22)17-15(11)21)14-8-12(20)13(10-19)23-14/h9,12-14,19-20H,2-5,8,10H2,1H3,(H,17,21,22)/t12-,13+,14+/m0/s1
Standard InChI Key: FJZHJDDOSWANSO-BFHYXJOUSA-N
Associated Targets(non-human)
L1210 27553 Activities
Mycobacterium tuberculosis variant bovis 1746 Activities
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Mycobacterium avium 4587 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: 322.36 | Molecular Weight (Monoisotopic): 322.1529 | AlogP: 0.11 | #Rotatable Bonds: 5 |
| 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: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.53 | 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. Rai D, Johar M, Manning T, Agrawal B, Kunimoto DY, Kumar R.. (2005) Design and studies of novel 5-substituted alkynylpyrimidine nucleosides as potent inhibitors of mycobacteria., 48 (22): [PMID:16250660] [10.1021/jm058167w] |
| 3. 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] |
Source
Source(1):