| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268967
Max Phase: Preclinical
Molecular Formula: C31H34ClF3N4O5
Molecular Weight: 635.08
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(=O)N2CCCCC2)N=C(c2ccccc2)c2cc(Cl)c(OC3COC3)cc21
Standard InChI: InChI=1S/C31H34ClF3N4O5/c1-38-24-16-25(44-21-17-43-18-21)23(32)15-22(24)27(19-8-4-2-5-9-19)36-28(30(38)42)37-29(41)20(10-11-31(33,34)35)14-26(40)39-12-6-3-7-13-39/h2,4-5,8-9,15-16,20-21,28H,3,6-7,10-14,17-18H2,1H3,(H,37,41)/t20-,28-/m1/s1
Standard InChI Key: MADDWGYCOZNVBB-PIIWDFAUSA-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: 635.08 | Molecular Weight (Monoisotopic): 634.2170 | AlogP: 4.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 0.25 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.43 | Np Likeness Score: -0.29 |
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):