| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783485
Max Phase: Preclinical
Molecular Formula: C30H36N4O4S
Molecular Weight: 548.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C30H36N4O4S/c1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20/h5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36)/t23-,24+,27-/m1/s1
Standard InChI Key: GAUPKVQHAPDXDP-ONBPZOJHSA-N
Associated Targets(Human)
Von Hippel-Lindau disease tumor suppressor 136 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 548.71 | Molecular Weight (Monoisotopic): 548.2457 | AlogP: 3.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 2.65 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -0.62 |
References
| 1. Klein VG,Townsend CE,Testa A,Zengerle M,Maniaci C,Hughes SJ,Chan KH,Ciulli A,Lokey RS. (2020) Understanding and Improving the Membrane Permeability of VH032-Based PROTACs., 11 (9): [PMID:32939229] [10.1021/acsmedchemlett.0c00265] |
Source
Source(1):