| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA434915
Max Phase: Preclinical
Molecular Formula: C21H22N4O6S
Molecular Weight: 458.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C21H22N4O6S/c1-14-20(21(29)25(24(14)2)16-6-4-3-5-7-16)23-32(30,31)17-10-8-15(9-11-17)22-18(26)12-13-19(27)28/h3-11,23H,12-13H2,1-2H3,(H,22,26)(H,27,28)
Standard InChI Key: LQLRMVRJDVQLGH-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 458.50 | Molecular Weight (Monoisotopic): 458.1260 | AlogP: 2.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 139.50 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 0.83 | CX LogD: -2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.60 |
References
| 1. Markowitz J, Chen I, Gitti R, Baldisseri DM, Pan Y, Udan R, Carrier F, MacKerell AD, Weber DJ.. (2004) Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction., 47 (21): [PMID:15456252] [10.1021/jm0497038] |
| 2. PubChem BioAssay data set, |
| 3. Huang TL, Mayence A, Vanden Eynde JJ.. (2014) Some non-conventional biomolecular targets for diamidines. A short survey., 22 (7): [PMID:24630693] [10.1016/j.bmc.2014.02.049] |
Source
Source(2):