ID: ALA4211726
Chembl Id: CHEMBL4211726
PubChem CID: 66679802
Max Phase: Preclinical
Molecular Formula: C19H12ClN2NaO3
Molecular Weight: 352.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2ccncc2)c1.[Na+]
Standard InChI: InChI=1S/C19H13ClN2O3.Na/c20-15-4-5-17(16(11-15)19(24)25)22-18(23)14-3-1-2-13(10-14)12-6-8-21-9-7-12;/h1-11H,(H,22,23)(H,24,25);/q;+1/p-1
Standard InChI Key: OBVZORUOTOHWLI-UHFFFAOYSA-M
| 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 |
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| Molecular Weight: 352.78 | Molecular Weight (Monoisotopic): 352.0615 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: 5.02 | CX LogP: 3.31 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.34 |
| 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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