ID: ALA4218412
Chembl Id: CHEMBL4218412
PubChem CID: 66680426
Max Phase: Preclinical
Molecular Formula: C20H20ClNO3
Molecular Weight: 357.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C20H20ClNO3/c21-16-10-11-18(17(12-16)20(24)25)22-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,22,23)(H,24,25)
Standard InChI Key: UJOVMGLSKCABPK-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: 357.84 | Molecular Weight (Monoisotopic): 357.1132 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 6.09 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.98 |
| 1. Yamaoka N, Murano K, Kodama H, Maeda A, Dan T, Nakabayashi T, Miyata T, Meguro K.. (2018) Identification of novel plasminogen activator inhibitor-1 inhibitors with improved oral bioavailability: Structure optimization of N-acylanthranilic acid derivatives., 28 (4): [PMID:29366646] [10.1016/j.bmcl.2017.11.016] |
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