ID: ALA4206674
Chembl Id: CHEMBL4206674
PubChem CID: 145976402
Max Phase: Preclinical
Molecular Formula: C19H18ClNO4
Molecular Weight: 359.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C2CCOCC2)cc1
Standard InChI: InChI=1S/C19H18ClNO4/c20-15-5-6-17(16(11-15)19(23)24)21-18(22)14-3-1-12(2-4-14)13-7-9-25-10-8-13/h1-6,11,13H,7-10H2,(H,21,22)(H,23,24)
Standard InChI Key: VDWAHOZOJVUUHB-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: 359.81 | Molecular Weight (Monoisotopic): 359.0924 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 4.40 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.03 |
| 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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