| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176698
Max Phase: Preclinical
Molecular Formula: C28H31N5O2
Molecular Weight: 469.59
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccc(C)cc5)c(C)nc34)CC2)c1
Standard InChI: InChI=1S/C28H31N5O2/c1-19-8-10-22(11-9-19)16-25-20(2)30-27-26(18-29-33(27)21(25)3)28(34)32-14-12-31(13-15-32)23-6-5-7-24(17-23)35-4/h5-11,17-18H,12-16H2,1-4H3
Standard InChI Key: BEJAMFZDFBFAJA-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 |
|---|
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: 469.59 | Molecular Weight (Monoisotopic): 469.2478 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.39 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.80 |
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):