| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MRT67307 HCl
ID: ALA5316213
Chembl Id: CHEMBL5316213
Max Phase: Preclinical
Molecular Formula: C26H38Cl2N6O2
Molecular Weight: 464.61
Associated Items:
Names and Identifiers
Canonical SMILES: Cl.Cl.O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
Standard InChI: InChI=1S/C26H36N6O2.2ClH/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32;;/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31);2*1H
Standard InChI Key: ZIKXPHATVRPOQG-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni (6170 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 464.61 | Molecular Weight (Monoisotopic): 464.2900 | AlogP: 3.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.87 | CX Basic pKa: 6.80 | CX LogP: 3.05 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.64 |
References
| 1. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127] |
Source
Source(1):