| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192504
Max Phase: Preclinical
Molecular Formula: C30H32F3N5O
Molecular Weight: 535.61
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C30H32F3N5O/c1-19(2)23-10-8-22(9-11-23)16-26-20(3)35-28-27(18-34-38(28)21(26)4)29(39)37-14-12-36(13-15-37)25-7-5-6-24(17-25)30(31,32)33/h5-11,17-19H,12-16H2,1-4H3
Standard InChI Key: NQUBUNMTUDVRBJ-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 |
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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: 535.61 | Molecular Weight (Monoisotopic): 535.2559 | AlogP: 6.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 6.23 | CX LogD: 6.23 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.81 |
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):