| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472260
Max Phase: Preclinical
Molecular Formula: C23H25N9O
Molecular Weight: 443.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2nc(n1)NCCCNc1c3ccccc3nc3c(cccc13)C(=O)NCCCN2
Standard InChI: InChI=1S/C23H25N9O/c24-21-30-22-27-12-4-10-25-18-14-6-1-2-9-17(14)29-19-15(18)7-3-8-16(19)20(33)26-11-5-13-28-23(31-21)32-22/h1-3,6-9,25H,4-5,10-13H2,(H,26,33)(H4,24,27,28,30,31,32)
Standard InChI Key: ASJYHQPBXFNMAG-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
DNA 187 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: 443.52 | Molecular Weight (Monoisotopic): 443.2182 | AlogP: 2.61 | #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: 1.84 | CX LogD: -0.49 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.13 |
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):