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ID: ALA4092701
Max Phase: Preclinical
Molecular Formula: C23H20N4O4S
Molecular Weight: 448.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12
Standard InChI: InChI=1S/C23H20N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-13,24H,1-3,5-6H2,(H,29,30)/b17-12-,24-19?
Standard InChI Key: GPCYKHCHVIFLKK-XKVLWOBQSA-N
Associated Targets(Human)
SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 Activities)
EIF4A1 Tchem Eukaryotic initiation factor 4A-I (286 Activities)
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EIF4A3 Tchem Eukaryotic initiation factor 4A-III (131 Activities)
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DHX29 Tbio ATP-dependent RNA helicase DHX29 (17 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 448.50 | Molecular Weight (Monoisotopic): 448.1205 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| 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: 4.37 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -1.19 |
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):