| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174933
Max Phase: Preclinical
Molecular Formula: C23H25N5O
Molecular Weight: 387.49
Associated Items:
Representations
Canonical SMILES: C#CCN1CCN(C(=O)c2cnn3c(C)c(Cc4ccccc4)c(C)nc23)CC1
Standard InChI: InChI=1S/C23H25N5O/c1-4-10-26-11-13-27(14-12-26)23(29)21-16-24-28-18(3)20(17(2)25-22(21)28)15-19-8-6-5-7-9-19/h1,5-9,16H,10-15H2,2-3H3
Standard InChI Key: MFAVLOLQCMBYLH-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: 387.49 | Molecular Weight (Monoisotopic): 387.2059 | AlogP: 2.33 | #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: 5.99 | CX LogP: 2.45 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.98 |
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):