| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281234
Max Phase: Preclinical
Molecular Formula: C29H33F3N4O5
Molecular Weight: 574.60
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)C[C@@H](CCC(F)(F)F)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccc(OC3COC3)cc2N(C)C1=O
Standard InChI: InChI=1S/C29H33F3N4O5/c1-3-13-33-24(37)14-19(11-12-29(30,31)32)27(38)35-26-28(39)36(2)23-15-20(41-21-16-40-17-21)9-10-22(23)25(34-26)18-7-5-4-6-8-18/h4-10,15,19,21,26H,3,11-14,16-17H2,1-2H3,(H,33,37)(H,35,38)/t19-,26+/m1/s1
Standard InChI Key: HRHXCVWIPCNQPW-BCHFMIIMSA-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: 574.60 | Molecular Weight (Monoisotopic): 574.2403 | AlogP: 3.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 109.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 0.44 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.43 | Np Likeness Score: -0.17 |
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):