ID: ALA4216092
Chembl Id: CHEMBL4216092
Cas Number: 1103928-13-7
PubChem CID: 25174437
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O5
Molecular Weight: 522.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O
Standard InChI: InChI=1S/C28H28ClN3O5/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36)
Standard InChI Key: NYFQDUPIZKZQAX-UHFFFAOYSA-N
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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: 522.00 | Molecular Weight (Monoisotopic): 521.1717 | AlogP: 3.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.18 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 7.17 | CX LogP: 1.72 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -1.38 |
| 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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