| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268899
Max Phase: Preclinical
Molecular Formula: C29H33F3N4O4
Molecular Weight: 558.60
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(=O)N1CCCCC1)N=C2c1ccccc1
Standard InChI: InChI=1S/C29H33F3N4O4/c1-35-23-18-21(40-2)11-12-22(23)25(19-9-5-3-6-10-19)33-26(28(35)39)34-27(38)20(13-14-29(30,31)32)17-24(37)36-15-7-4-8-16-36/h3,5-6,9-12,18,20,26H,4,7-8,13-17H2,1-2H3,(H,34,38)/t20-,26-/m1/s1
Standard InChI Key: DAUPGEJVUWQJLE-FQRUVTKNSA-N
Associated Targets(non-human)
Cryptosporidium parvum 1150 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 |
|---|
Properties
| Molecular Weight: 558.60 | Molecular Weight (Monoisotopic): 558.2454 | AlogP: 4.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 0.53 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.52 | Np Likeness Score: -0.31 |
References
| 1. Lee S, Love MS, Modukuri R, Chatterjee AK, Huerta L, Lawson AP, McNamara CW, Mead JR, Hedstrom L, Cuny GD.. (2023) Structure-activity relationship of BMS906024 derivatives for Cryptosporidium parvum growth inhibition., 90 [PMID:37196868] [10.1016/j.bmcl.2023.129328] |
Source
Source(1):