ID: ALA5180623
Chembl Id: CHEMBL5180623
PubChem CID: 146347093
Max Phase: Preclinical
Molecular Formula: C28H31N3O4
Molecular Weight: 473.57
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1C(=O)O
Standard InChI: InChI=1S/C28H31N3O4/c1-35-26-12-6-5-11-23(26)27(32)29-25-14-13-22(20-24(25)28(33)34)31-18-16-30(17-19-31)15-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-14,20H,7,10,15-19H2,1H3,(H,29,32)(H,33,34)
Standard InChI Key: YPUKERBPJHRVDM-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: | 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: 473.57 | Molecular Weight (Monoisotopic): 473.2315 | AlogP: 4.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.11 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: 8.57 | CX LogP: 2.90 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.23 |
| 1. Dobrovolskaite A, Moots H, Tantak MP, Shah K, Thomas J, Dinara S, Massaro C, Hershberger PM, Maloney PR, Peddibhotla S, Sugarman E, Litherland S, Arnoletti JP, Jha RK, Levens D, Phanstiel O.. (2022) Discovery of Anthranilic Acid Derivatives as Difluoromethylornithine Adjunct Agents That Inhibit Far Upstream Element Binding Protein 1 (FUBP1) Function., 65 (22.0): [PMID:36382923] [10.1021/acs.jmedchem.2c01350] |
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