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ID: ALA4070102
Max Phase: Preclinical
Molecular Formula: C12H11ClFNO2
Molecular Weight: 255.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
Standard InChI: InChI=1S/C12H11ClFNO2/c1-5(2)6-3-8(13)7-4-9(12(16)17)15-11(7)10(6)14/h3-5,15H,1-2H3,(H,16,17)
Standard InChI Key: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Associated Targets(Human)
EIF4A3 Tchem Eukaryotic initiation factor 4A-III (131 Activities)
EIF4A1 Tchem Eukaryotic initiation factor 4A-I (286 Activities)
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EIF4A2 Tbio Eukaryotic initiation factor 4A-II (9 Activities)
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DHX29 Tbio ATP-dependent RNA helicase DHX29 (17 Activities)
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SNRNP200 Tchem U5 small nuclear ribonucleoprotein 200 kDa helicase (313 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: 255.68 | Molecular Weight (Monoisotopic): 255.0462 | AlogP: 3.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.09 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.68 |
References
| 1. Ito M, Iwatani M, Kamada Y, Sogabe S, Nakao S, Tanaka T, Kawamoto T, Aparicio S, Nakanishi A, Imaeda Y.. (2017) Discovery of selective ATP-competitive eIF4A3 inhibitors., 25 (7): [PMID:28283335] [10.1016/j.bmc.2017.02.035] |
Source
Source(1):