ID: ALA4208644
Chembl Id: CHEMBL4208644
PubChem CID: 66680377
Max Phase: Preclinical
Molecular Formula: C18H18Cl2N2O3
Molecular Weight: 344.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(N2CCCC2)cc1
Standard InChI: InChI=1S/C18H17ClN2O3.ClH/c19-13-5-8-16(15(11-13)18(23)24)20-17(22)12-3-6-14(7-4-12)21-9-1-2-10-21;/h3-8,11H,1-2,9-10H2,(H,20,22)(H,23,24);1H
Standard InChI Key: GJCUJEAOZAUGPB-UHFFFAOYSA-N
| 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: 344.80 | Molecular Weight (Monoisotopic): 344.0928 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.64 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.64 | CX Basic pKa: 3.03 | CX LogP: 3.86 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.54 |
| 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):
