| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4066070
Max Phase: Preclinical
Molecular Formula: C20H16N4O4S
Molecular Weight: 408.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC1=NN2C(=N)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1
Standard InChI: InChI=1S/C20H16N4O4S/c1-2-4-16-23-24-17(21)14(18(25)22-20(24)29-16)10-13-7-8-15(28-13)11-5-3-6-12(9-11)19(26)27/h3,5-10,21H,2,4H2,1H3,(H,26,27)/b14-10-,21-17?
Standard InChI Key: YLWCWUGZPZVDQQ-QBILMKHKSA-N
Associated Targets(Human)
SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 408.44 | Molecular Weight (Monoisotopic): 408.0892 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.32 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.49 |
References
| 1. Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.. (2017) Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2., 60 (13): [PMID:28586220] [10.1021/acs.jmedchem.7b00461] |
Source
Source(1):