ID: ALA3613953
Chembl Id: CHEMBL3613953
Cas Number: 1436798-56-9
PubChem CID: 72203382
Max Phase: Preclinical
Molecular Formula: C17H16ClNO3
Molecular Weight: 317.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1
Standard InChI: InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)
Standard InChI Key: BOHOWRMNYYPMPP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.77 | Molecular Weight (Monoisotopic): 317.0819 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.83 | CX Basic pKa: ┄ | CX LogP: 4.12 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.73 |
| 1. He W, Zhou B, Liu W, Zhang M, Shen Z, Han Z, Jiang Q, Yang Q, Song C, Wang R, Niu T, Han S, Zhang L, Wu J, Guo F, Zhao R, Yu W, Chai J, Chang J.. (2015) Identification of A Novel Small-Molecule Binding Site of the Fat Mass and Obesity Associated Protein (FTO)., 58 (18): [PMID:26314339] [10.1021/acs.jmedchem.5b00702] |
| 2. Gu J, Xu J, You Q, Guo X.. (2020) Recent developments of small molecules targeting RNA m6A modulators., 196 [PMID:32330741] [10.1016/j.ejmech.2020.112325] |
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