ID: ALA3673186
Chembl Id: CHEMBL3673186
PubChem CID: 1892578
Max Phase: Preclinical
Molecular Formula: C27H23ClN4O3S
Molecular Weight: 519.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCn1c(NC(=O)c2ccccc2Cl)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C27H23ClN4O3S/c1-2-3-17-32-25-23(29-21-15-9-10-16-22(21)30-25)24(36(34,35)18-11-5-4-6-12-18)26(32)31-27(33)19-13-7-8-14-20(19)28/h4-16H,2-3,17H2,1H3,(H,31,33)
Standard InChI Key: XVPIUSJLECVGGX-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 519.03 | Molecular Weight (Monoisotopic): 518.1179 | AlogP: 6.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: 7.09 | CX LogD: 7.09 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.58 |
| 1. (2015) Inhibition of small ubiquitin-like modifier enzymes with substituted pyrrolo[2,3-b]quinoxalines, |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
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