| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470715
Max Phase: Preclinical
Molecular Formula: C38H47N3O2S
Molecular Weight: 609.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cc4ccccc4s3)cc2)C2CCN(CCC(C)C)CC2)cc1
Standard InChI: InChI=1S/C38H47N3O2S/c1-4-5-6-9-29-12-16-31(17-13-29)38(43)41(34-21-24-40(25-22-34)23-20-28(2)3)27-30-14-18-33(19-15-30)39-37(42)36-26-32-10-7-8-11-35(32)44-36/h7-8,10-19,26,28,34H,4-6,9,20-25,27H2,1-3H3,(H,39,42)
Standard InChI Key: SXLRRSVMGDBJCS-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Plasmepsin 1 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 609.88 | Molecular Weight (Monoisotopic): 609.3389 | AlogP: 9.04 | #Rotatable Bonds: 13 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 9.03 | CX LogD: 7.04 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: -1.53 |
References
| 1. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622] |
Source
Source(1):