| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4437685
Max Phase: Preclinical
Molecular Formula: C22H34N16
Molecular Weight: 522.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(NCCCCNc1nc(N)nc(N)n1)c1ccc(C(=N)NCCCCNc2nc(N)nc(N)n2)cc1
Standard InChI: InChI=1S/C22H34N16/c23-15(29-9-1-3-11-31-21-35-17(25)33-18(26)36-21)13-5-7-14(8-6-13)16(24)30-10-2-4-12-32-22-37-19(27)34-20(28)38-22/h5-8H,1-4,9-12H2,(H2,23,29)(H2,24,30)(H5,25,26,31,33,35,36)(H5,27,28,32,34,37,38)
Standard InChI Key: JVHOEDMDGGKRLS-UHFFFAOYSA-N
Associated Targets(Human)
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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: 522.63 | Molecular Weight (Monoisotopic): 522.3152 | AlogP: 0.00 | #Rotatable Bonds: 14 |
| Polar Surface Area: 277.24 | Molecular Species: BASE | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.51 | CX LogP: 0.60 | CX LogD: -7.55 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.08 | Np Likeness Score: -0.47 |
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] |
| 2. Zamani F, Suzuki T.. (2021) Synthetic RNA Modulators in Drug Discovery., 64 (11.0): [PMID:34060847] [10.1021/acs.jmedchem.1c00154] |
Source
Source(1):