| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182517
Max Phase: Preclinical
Molecular Formula: C26H27N5O3
Molecular Weight: 457.53
Associated Items:
Representations
Canonical SMILES: CON(C)C(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
Standard InChI: InChI=1S/C26H27N5O3/c1-16-13-21-19(25(33)30(2)34-3)9-6-12-23(21)31(16)26-28-22-11-5-10-20(22)24(29-26)27-15-17-7-4-8-18(32)14-17/h4,6-9,12-14,32H,5,10-11,15H2,1-3H3,(H,27,28,29)
Standard InChI Key: OGHXFQYZWPYGTI-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: 457.53 | Molecular Weight (Monoisotopic): 457.2114 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 4.23 | CX LogP: 4.73 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.18 |
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):