ID: ALA5195103
Chembl Id: CHEMBL5195103
PubChem CID: 135392017
Max Phase: Preclinical
Molecular Formula: C28H22ClN5O5
Molecular Weight: 543.97
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1Cl
Standard InChI: InChI=1S/C28H22ClN5O5/c1-16(35)31-22-11-8-19(14-21(22)29)28(39)33-24-15-18(26(30)37)7-12-23(24)32-27(38)17-5-9-20(10-6-17)34-13-3-2-4-25(34)36/h2-15H,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,39)
Standard InChI Key: JUPFKFRPOZNRCS-UHFFFAOYSA-N
| 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: | 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: 543.97 | Molecular Weight (Monoisotopic): 543.1309 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 152.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: ┄ | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.47 |
| 1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y.. (2022) Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs., 228 [PMID:34902735] [10.1016/j.ejmech.2021.114035] |
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