ID: ALA5178043
Chembl Id: CHEMBL5178043
PubChem CID: 168274631
Max Phase: Preclinical
Molecular Formula: C23H16ClN3O4
Molecular Weight: 398.40
Associated Items:
Canonical SMILES: COc1cc(C=C(C#N)C#N)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C23H15N3O4.ClH/c1-28-22-6-15(4-13(9-24)10-25)16-7-19-17-8-21-20(29-12-30-21)5-14(17)2-3-26(19)11-18(16)23(22)27;/h4-8,11H,2-3,12H2,1H3;1H
Standard InChI Key: CRLQYCMMKSTDTP-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: | 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: 398.40 | Molecular Weight (Monoisotopic): 398.1135 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.38 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.43 | CX Basic pKa: ┄ | CX LogP: -1.23 | CX LogD: -2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.96 |
| 1. Gaba S, Saini A, Singh G, Monga V.. (2021) An insight into the medicinal attributes of berberine derivatives: A review., 38 [PMID:33848698] [10.1016/j.bmc.2021.116143] |
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