| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA57084
Max Phase: Preclinical
Molecular Formula: C29H18FNO6
Molecular Weight: 495.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1
Standard InChI: InChI=1S/C29H18FNO6/c30-22-12-18(8-11-26(22)37-20-9-6-17(7-10-20)16-4-2-1-3-5-16)28(34)27-21-15-25(33)24(32)14-19(21)13-23(31-27)29(35)36/h1-15,32-33H,(H,35,36)
Standard InChI Key: NSJTUEVVDRYXHC-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: 495.46 | Molecular Weight (Monoisotopic): 495.1118 | AlogP: 6.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.95 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.11 | CX Basic pKa: 6.62 | CX LogP: 4.24 | CX LogD: 3.40 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: -0.23 |
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):