| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4537997
Max Phase: Preclinical
Molecular Formula: C24H27N9O
Molecular Weight: 457.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc(n1)NCCCNc1c3ccccc3nc3c(cccc13)C(=O)NCCCCN2
Standard InChI: InChI=1S/C24H27N9O/c25-22-31-23-28-12-4-3-11-27-21(34)17-9-5-8-16-19(26-13-6-14-29-24(32-22)33-23)15-7-1-2-10-18(15)30-20(16)17/h1-2,5,7-10,26H,3-4,6,11-14H2,(H,27,34)(H4,25,28,29,31,32,33)
Standard InChI Key: XMPDLIYOPKYLBG-UHFFFAOYSA-N
Associated Targets(Human)
DNA 187 Activities
HeLa 62764 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: Unknown | 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: 457.54 | Molecular Weight (Monoisotopic): 457.2339 | AlogP: 3.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 142.77 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.36 | CX LogD: 0.03 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.12 |
References
| 1. Serrano JF, Lee J, Daniel Curet L, Hagler LD, Bonson SE, Schuster EJ, Zimmerman SC.. (2019) Development of novel macrocyclic small molecules that target CTG trinucleotide repeats., 27 (13): [PMID:31113691] [10.1016/j.bmc.2019.05.022] |
Source
Source(1):