ID: ALA4202481
Chembl Id: CHEMBL4202481
PubChem CID: 66680045
Max Phase: Preclinical
Molecular Formula: C24H24ClNO3
Molecular Weight: 409.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1
Standard InChI: InChI=1S/C24H24ClNO3/c25-19-4-5-21(20(10-19)23(28)29)26-22(27)17-2-1-3-18(9-17)24-11-14-6-15(12-24)8-16(7-14)13-24/h1-5,9-10,14-16H,6-8,11-13H2,(H,26,27)(H,28,29)
Standard InChI Key: UXSVQZKMKNVUKE-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: 409.91 | Molecular Weight (Monoisotopic): 409.1445 | AlogP: 5.76 | #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: 6.33 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.86 |
| 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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