| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA300828
Max Phase: Preclinical
Molecular Formula: C23H13ClFNO6
Molecular Weight: 453.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1
Standard InChI: InChI=1S/C23H13ClFNO6/c24-13-2-1-3-14(9-13)32-20-5-4-11(6-16(20)25)22(29)21-15-10-19(28)18(27)8-12(15)7-17(26-21)23(30)31/h1-10,27-28H,(H,30,31)
Standard InChI Key: YMYDSFPBWAVJDI-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: 453.81 | Molecular Weight (Monoisotopic): 453.0415 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| 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: 3.19 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.50 |
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):