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ID: ALA78419
Cas Number: 33597-78-3
PubChem CID: 23275167
Max Phase: Preclinical
Molecular Formula: C15H17NO2S
Molecular Weight: 275.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)c2ccc(N)cc2)c(C)c1
Standard InChI: InChI=1S/C15H17NO2S/c1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14/h4-9H,16H2,1-3H3
Standard InChI Key: CSKHUPCUDIULCD-UHFFFAOYSA-N
Molfile:
RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5250 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 1 1 0 6 1 2 0 7 1 2 0 8 4 2 0 9 3 1 0 10 8 1 0 11 5 1 0 12 5 2 0 13 16 2 0 14 13 1 0 15 11 2 0 16 12 1 0 17 3 1 0 18 4 1 0 19 10 1 0 13 15 1 0 10 9 2 0 M END
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: 275.37 | Molecular Weight (Monoisotopic): 275.0980 | AlogP: 3.03 | #Rotatable Bonds: 2 |
Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 2.16 | CX LogP: 3.64 | CX LogD: 3.64 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.07 |
1. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C.. (1989) Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency., 32 (10): [PMID:2677378] [10.1021/jm00130a028] |
2. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C.. (1987) Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides., 30 (3): [PMID:3546688] [10.1021/jm00386a004] |
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