ID: ALA2310951
Chembl Id: CHEMBL2310951
PubChem CID: 1388960
Max Phase: Preclinical
Molecular Formula: C24H27N2O3+
Molecular Weight: 391.49
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR76588 | ChemDiv3_000544|CHEMBL2310951|HMS1474I16|TDR76588|AKOS001592722|CCG-103835|NCGC00173724-01|EU-0067931
Canonical SMILES: COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1
Standard InChI: InChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1
Standard InChI Key: QBCBXGNZPXWAHB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 391.49 | Molecular Weight (Monoisotopic): 391.2016 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.65 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
Source(1):
