| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA58431
Max Phase: Preclinical
Molecular Formula: C18H14N2O7S
Molecular Weight: 402.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1
Standard InChI: InChI=1S/C18H14N2O7S/c1-28(26,27)20-11-4-2-9(3-5-11)17(23)16-12-8-15(22)14(21)7-10(12)6-13(19-16)18(24)25/h2-8,20-22H,1H3,(H,24,25)
Standard InChI Key: UYMFDBIFNKHFLU-UHFFFAOYSA-N
Associated Targets(Human)
Insulin-like growth factor binding protein 3 46 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: 402.38 | Molecular Weight (Monoisotopic): 402.0522 | AlogP: 1.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.89 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.11 | CX Basic pKa: 6.62 | CX LogP: -0.68 | CX LogD: -1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.26 |
References
| 1. Zhu YF, Wilcoxen K, Gross T, Connors P, Strack N, Gross R, Huang CQ, McCarthy JR, Xie Q, Ling N, Chen C.. (2003) 6,7-dihydroxyisoquinoline-3-carboxylic acids are potent inhibitors on the binding of insulin-like growth factor (IGF) to IGF-binding proteins: optimization of the 1-position benzoyl side chain., 13 (11): [PMID:12749900] [10.1016/s0960-894x(03)00321-4] |
Source
Source(1):