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S-aristeromycinyl-L-homocysteine ID: ALA3273175
Chembl Id: CHEMBL3273175
PubChem CID: 90677995
Max Phase: Preclinical
Molecular Formula: C15H22N6O4S
Molecular Weight: 382.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)/t7-,8-,9+,11+,12-/m0/s1
Standard InChI Key: MZBVTOOFTWJQRK-XVPYXCLNSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 382.45Molecular Weight (Monoisotopic): 382.1423AlogP: -0.77#Rotatable Bonds: 7Polar Surface Area: 173.40Molecular Species: ZWITTERIONHBA: 10HBD: 5#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.01CX Basic pKa: 9.50CX LogP: -3.91CX LogD: -3.91Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.38Np Likeness Score: 0.67
References 1. Borchardt RT, Wu Y.. (1976) S-Aristeromycinyl-L-homocysteine, a potent inhibitor of S-adenosylmethionine-dependent transmethylations., 19 (1): [PMID:1246047 ] [10.1021/jm00223a043 ]