| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA152301
Max Phase: Preclinical
Molecular Formula: C34H28N2O6
Molecular Weight: 560.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N(C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C34H28N2O6/c37-32(38)31(18-23-19-35-30-17-9-8-12-24(23)30)36(33(39)41-20-22-10-2-1-3-11-22)34(40)42-21-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h1-17,19,29,31,35H,18,20-21H2,(H,37,38)/t31-/m1/s1
Standard InChI Key: KTIISCUSKCCNHS-WJOKGBTCSA-N
Associated Targets(Human)
Insulin-like growth factor binding protein 5 37 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: 560.61 | Molecular Weight (Monoisotopic): 560.1947 | AlogP: 6.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: 7.13 | CX LogD: 3.87 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -0.08 |
References
| 1. Kamionka M, Rehm T, Beisel HG, Lang K, Engh RA, Holak TA.. (2002) In silico and NMR identification of inhibitors of the IGF-I and IGF-binding protein-5 interaction., 45 (26): [PMID:12477349] [10.1021/jm0208828] |
Source
Source(1):