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ID: ALA284323
Chembl Id: CHEMBL284323
PubChem CID: 44459386
Max Phase: Preclinical
Molecular Formula: C14H14N3O2S+
Molecular Weight: 288.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+]1=C2SC=NN2C(=O)C(Cc2ccccc2)C1=O
Standard InChI: InChI=1S/C14H14N3O2S/c1-2-16-12(18)11(8-10-6-4-3-5-7-10)13(19)17-14(16)20-9-15-17/h3-7,9,11H,2,8H2,1H3/q+1
Standard InChI Key: WOFIDNIYKZDVTK-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 288.35 | Molecular Weight (Monoisotopic): 288.0801 | AlogP: 1.29 | #Rotatable Bonds: 3 |
Polar Surface Area: 52.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.83 | CX Basic pKa: ┄ | CX LogP: -0.73 | CX LogD: -0.73 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.34 |
1. Rogers ME, Glennon RA, Smith JD, Boots MR, Nanavati N, Maconaughey E, Aub D, Thomas S, Bass RG, Mbagwu G.. (1981) Mesoionic purinone analogues as inhibitors of cyclic-AMP phosphodiesterase: a comparison of several ring systems., 24 (11): [PMID:6273558] [10.1021/jm00143a004] |
2. Glennon RA, Rogers ME, Smith JD, El-Said MK, Egle JL.. (1981) Mesoionic xanthine analogues: phosphodiesterase inhibitory and hypotensive activity., 24 (6): [PMID:6265635] [10.1021/jm00138a002] |
Source(1):