ID: ALA3273726
Chembl Id: CHEMBL3273726
PubChem CID: 90678293
Max Phase: Preclinical
Molecular Formula: C34H55ClN2O2S
Molecular Weight: 554.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(CCCC)CCCOc1ccc2sc3ccc(OCCCN(CCCC)CCCC)cc3c2c1.Cl
Standard InChI: InChI=1S/C34H54N2O2S.ClH/c1-5-9-19-35(20-10-6-2)23-13-25-37-29-15-17-33-31(27-29)32-28-30(16-18-34(32)39-33)38-26-14-24-36(21-11-7-3)22-12-8-4;/h15-18,27-28H,5-14,19-26H2,1-4H3;1H
Standard InChI Key: MKFUNQRQUSGAML-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: 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: 554.89 | Molecular Weight (Monoisotopic): 554.3906 | AlogP: 9.40 | #Rotatable Bonds: 22 |
| Polar Surface Area: 24.94 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.65 | CX LogP: 9.08 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -0.65 |
| 1. Albrecht WL, Fleming RW, Horgan SW, Mayer GD.. (1977) Bis-basic-substituted polycyclic aromatic compounds. A new class of antiviral agents. 8. Bis-basic derivatives of carbazole, dibenzofuran, and dibenzothiophene., 20 (3): [PMID:191610] [10.1021/jm00213a011] |
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