| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196000
Max Phase: Preclinical
Molecular Formula: C27H25ClF3N5O
Molecular Weight: 527.98
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H25ClF3N5O/c1-17-23(14-19-6-8-21(28)9-7-19)18(2)36-25(33-17)24(16-32-36)26(37)35-12-10-34(11-13-35)22-5-3-4-20(15-22)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3
Standard InChI Key: RSPADJNWNPPTOS-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: 527.98 | Molecular Weight (Monoisotopic): 527.1700 | AlogP: 5.57 | #Rotatable Bonds: 4 |
| 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: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -2.02 |
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):