ID: ALA4634890
Chembl Id: CHEMBL4634890
PubChem CID: 156014518
Max Phase: Preclinical
Molecular Formula: C25H33N3O4
Molecular Weight: 439.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(O)c1OC1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1
Standard InChI: InChI=1S/C25H33N3O4/c1-19-3-2-4-23(29)25(19)32-22-9-11-27(12-10-22)18-24(30)26-21-7-5-20(6-8-21)17-28-13-15-31-16-14-28/h2-8,22,29H,9-18H2,1H3,(H,26,30)
Standard InChI Key: GNHDTJCGBOFYLV-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: 439.56 | Molecular Weight (Monoisotopic): 439.2471 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.10 | CX Basic pKa: 7.02 | CX LogP: 2.69 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -1.28 |
| 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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