ID: ALA4215648
Chembl Id: CHEMBL4215648
PubChem CID: 66680337
Max Phase: Preclinical
Molecular Formula: C24H16ClNO3
Molecular Weight: 401.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2cccc3ccccc23)c1
Standard InChI: InChI=1S/C24H16ClNO3/c25-18-11-12-22(21(14-18)24(28)29)26-23(27)17-8-3-7-16(13-17)20-10-4-6-15-5-1-2-9-19(15)20/h1-14H,(H,26,27)(H,28,29)
Standard InChI Key: FSAPKGGWSCLGCG-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: 401.85 | Molecular Weight (Monoisotopic): 401.0819 | AlogP: 6.11 | #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: 6.61 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.01 |
| 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):
