| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288592
Max Phase: Preclinical
Molecular Formula: C30H35IN4O
Molecular Weight: 594.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N(CCCN)[C@@H](C2=Nc3cc(I)ccc3CN2Cc2ccccc2)C(C)C)cc1
Standard InChI: InChI=1S/C30H35IN4O/c1-21(2)28(35(17-7-16-32)30(36)24-12-10-22(3)11-13-24)29-33-27-18-26(31)15-14-25(27)20-34(29)19-23-8-5-4-6-9-23/h4-6,8-15,18,21,28H,7,16-17,19-20,32H2,1-3H3/t28-/m1/s1
Standard InChI Key: HNRLUIRQIGNFSI-MUUNZHRXSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Microtubule-associated proteins 1A/1B light chain 3B 114 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: 594.54 | Molecular Weight (Monoisotopic): 594.1856 | AlogP: 6.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.77 | CX LogP: 6.24 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.94 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):