| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280057
Max Phase: Preclinical
Molecular Formula: C27H29F3N4O4
Molecular Weight: 530.55
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(=O)N2CCOCC2)N=C(c2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C27H29F3N4O4/c1-33-21-10-6-5-9-20(21)23(18-7-3-2-4-8-18)31-24(26(33)37)32-25(36)19(11-12-27(28,29)30)17-22(35)34-13-15-38-16-14-34/h2-10,19,24H,11-17H2,1H3,(H,32,36)/t19-,24-/m1/s1
Standard InChI Key: CRBMKXSJTFUZEM-NTKDMRAZSA-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: 530.55 | Molecular Weight (Monoisotopic): 530.2141 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| 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: 11.17 | CX Basic pKa: 0.47 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.60 | Np Likeness Score: -0.48 |
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):