| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199961
Max Phase: Preclinical
Molecular Formula: C28H31N5O
Molecular Weight: 453.59
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C)c5)CC4)cnn3c2C)cc1
Standard InChI: InChI=1S/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3
Standard InChI Key: CAXAQKSVUQVNFK-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: 453.59 | Molecular Weight (Monoisotopic): 453.2529 | AlogP: 4.52 | #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: 3.59 | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.87 |
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):