| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5185372
Max Phase: Preclinical
Molecular Formula: C27H28FN5O
Molecular Weight: 457.55
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(F)c5)CC4)cnn3c2C)cc1
Standard InChI: InChI=1S/C27H28FN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3
Standard InChI Key: NCBCONYKQSZFTJ-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: 457.55 | Molecular Weight (Monoisotopic): 457.2278 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.51 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -2.04 |
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):