ID: ALA4636281
Chembl Id: CHEMBL4636281
PubChem CID: 1131929
Max Phase: Preclinical
Molecular Formula: C21H24N4OS
Molecular Weight: 380.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1ccc(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)cc1
Standard InChI: InChI=1S/C21H24N4OS/c1-2-16-7-9-17(10-8-16)22-20(26)15-24-11-13-25(14-12-24)21-23-18-5-3-4-6-19(18)27-21/h3-10H,2,11-15H2,1H3,(H,22,26)
Standard InChI Key: RATAEYRTERQIBZ-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: Unknown | 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: 380.52 | Molecular Weight (Monoisotopic): 380.1671 | AlogP: 3.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.78 | CX Basic pKa: 5.89 | CX LogP: 4.62 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -2.53 |
| 1. Rana D, Kalamuddin M, Sundriyal S, Jaiswal V, Sharma G, Das Sarma K, Sijwali PS, Mohmmed A, Malhotra P, Mahindroo N.. (2020) Identification of antimalarial leads with dual falcipain-2 and falcipain-3 inhibitory activity., 28 (1): [PMID:31744777] [10.1016/j.bmc.2019.115155] |
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