| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA187059
Max Phase: Preclinical
Molecular Formula: C26H20N2O7
Molecular Weight: 472.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1
Standard InChI: InChI=1S/C26H20N2O7/c1-12-6-13(2)21(14(3)7-12)28-23(30)19-5-4-15(11-20(19)24(28)31)22(29)27-18-9-16(25(32)33)8-17(10-18)26(34)35/h4-11H,1-3H3,(H,27,29)(H,32,33)(H,34,35)
Standard InChI Key: HMOHLWDJLLLMHH-UHFFFAOYSA-N
Associated Targets(Human)
S-100 protein beta chain 30 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 472.45 | Molecular Weight (Monoisotopic): 472.1271 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.08 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: -1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
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. 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(1):