| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207433
Max Phase: Preclinical
Molecular Formula: C29H32N8O3
Molecular Weight: 540.63
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc1NC(=O)Nc1ccc(C2=NCCCN2)cc1
Standard InChI: InChI=1S/C29H32N8O3/c1-40-25-13-12-23(36-28(38)34-21-8-4-19(5-9-21)26-30-14-2-15-31-26)18-24(25)37-29(39)35-22-10-6-20(7-11-22)27-32-16-3-17-33-27/h4-13,18H,2-3,14-17H2,1H3,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39)
Standard InChI Key: WLANHMFXPXFNQR-UHFFFAOYSA-N
Associated Targets(Human)
RuvB-like 1 59 Activities
RuvB-like 2 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 540.63 | Molecular Weight (Monoisotopic): 540.2597 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.27 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 10.33 | CX LogP: 2.07 | CX LogD: -1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.77 |
References
| 1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF.. (2022) Discovery of small-molecule inhibitors of RUVBL1/2 ATPase., 62 [PMID:35364523] [10.1016/j.bmc.2022.116726] |
Source
Source(1):