| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176353
Max Phase: Preclinical
Molecular Formula: C28H25ClN4O3
Molecular Weight: 464.53
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1
Standard InChI: InChI=1S/C28H24N4O3.ClH/c29-23(14-19-15-30-24-9-5-4-8-21(19)24)27(34)32-20-12-10-18(11-13-20)25-26(33)22(16-31-28(25)35)17-6-2-1-3-7-17;/h1-13,15-16,23,30H,14,29H2,(H,32,34)(H2,31,33,35);1H/t23-;/m0./s1
Standard InChI Key: IOWPPFLTQZJXMM-BQAIUKQQSA-N
Associated Targets(Human)
RuvB-like 1 59 Activities
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: 464.53 | Molecular Weight (Monoisotopic): 464.1848 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 7.94 | CX LogP: 3.44 | CX LogD: 2.78 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.04 |
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):