| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644321
Max Phase: Preclinical
Molecular Formula: C22H25N3O2
Molecular Weight: 363.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4o3)C2)cc1C
Standard InChI: InChI=1S/C22H25N3O2/c1-15-9-10-18(12-16(15)2)23-21(26)14-25-11-5-6-17(13-25)22-24-19-7-3-4-8-20(19)27-22/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,23,26)/t17-/m0/s1
Standard InChI Key: KKBREBAHSAMIGR-KRWDZBQOSA-N
Associated Targets(non-human)
Falcipain 2 539 Activities
Cysteine protease falcipain-3 103 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: 363.46 | Molecular Weight (Monoisotopic): 363.1947 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 7.32 | CX LogP: 4.02 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -2.06 |
References
| 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] |
Source
Source(1):