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1-[(9-deazaadenin-9-yl)methyl]-3-methylthiomethylazetidine
ID: ALA405371
Chembl Id: CHEMBL405371
PubChem CID: 24799125
Max Phase: Preclinical
Molecular Formula: C12H17N5S
Molecular Weight: 263.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Standard InChI: InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
Standard InChI Key: YTSGCQRBVYKQCC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 263.37 | Molecular Weight (Monoisotopic): 263.1205 | AlogP: 1.33 | #Rotatable Bonds: 4 |
Polar Surface Area: 70.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.51 | CX Basic pKa: 7.90 | CX LogP: 1.07 | CX LogD: 0.46 |
Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.86 |
References
1. Evans GB, Furneaux RH, Greatrex B, Murkin AS, Schramm VL, Tyler PC.. (2008) Azetidine based transition state analogue inhibitors of N-ribosyl hydrolases and phosphorylases., 51 (4): [PMID:18251493] [10.1021/jm701265n] |