| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197225
Max Phase: Preclinical
Molecular Formula: C27H24N6O2S
Molecular Weight: 496.60
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
Standard InChI: InChI=1S/C27H24N6O2S/c1-16-11-20-22(30-26(35)23-14-36-15-29-23)9-4-10-24(20)33(16)27-31-21-8-3-7-19(21)25(32-27)28-13-17-5-2-6-18(34)12-17/h2,4-6,9-12,14-15,34H,3,7-8,13H2,1H3,(H,30,35)(H,28,31,32)
Standard InChI Key: YDTJSZYOYIBCII-UHFFFAOYSA-N
Associated Targets(Human)
Transitional endoplasmic reticulum ATPase 895 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 496.60 | Molecular Weight (Monoisotopic): 496.1681 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 4.39 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.56 |
References
| 1. Wang X, Wen T, Miao H, Hu W, Lei M, Zhu Y.. (2022) Discovery of a new class of valosine containing protein (VCP/P97) inhibitors for the treatment of colorectal cancer., 74 [PMID:36228523] [10.1016/j.bmc.2022.117050] |
Source
Source(1):