ID: ALA4206843
Chembl Id: CHEMBL4206843
PubChem CID: 66680788
Max Phase: Preclinical
Molecular Formula: C23H14ClN2NaO3
Molecular Weight: 402.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cccc3cccnc23)c1.[Na+]
Standard InChI: InChI=1S/C23H15ClN2O3.Na/c24-17-9-10-20(19(13-17)23(28)29)26-22(27)16-6-1-5-15(12-16)18-8-2-4-14-7-3-11-25-21(14)18;/h1-13H,(H,26,27)(H,28,29);/q;+1/p-1
Standard InChI Key: XLKSSQSEKINKCE-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.84 | Molecular Weight (Monoisotopic): 402.0771 | AlogP: 5.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 4.04 | CX LogP: 4.84 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.23 |
| 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] |
Source(1):
