| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272298
Max Phase: Preclinical
Molecular Formula: C23H26N4O3
Molecular Weight: 406.49
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)CCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
Standard InChI: InChI=1S/C23H26N4O3/c1-3-15-24-19(28)13-14-20(29)25-22-23(30)27(2)18-12-8-7-11-17(18)21(26-22)16-9-5-4-6-10-16/h4-12,22H,3,13-15H2,1-2H3,(H,24,28)(H,25,29)/t22-/m0/s1
Standard InChI Key: AHXYTMPUQRDMDR-QFIPXVFZSA-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: 406.49 | Molecular Weight (Monoisotopic): 406.2005 | AlogP: 2.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 0.85 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -0.46 |
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):