| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169705
Max Phase: Preclinical
Molecular Formula: C24H24N6O
Molecular Weight: 412.50
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(C(=N)N)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
Standard InChI: InChI=1S/C24H24N6O/c1-14-11-19-17(22(25)26)7-4-10-21(19)30(14)24-28-20-9-3-8-18(20)23(29-24)27-13-15-5-2-6-16(31)12-15/h2,4-7,10-12,31H,3,8-9,13H2,1H3,(H3,25,26)(H,27,28,29)
Standard InChI Key: AZPQZMYTEYYVDE-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: 412.50 | Molecular Weight (Monoisotopic): 412.2012 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.84 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 11.21 | CX LogP: 3.74 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -0.86 |
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):