| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267165
Max Phase: Preclinical
Molecular Formula: C36H41N7O5
Molecular Weight: 651.77
Associated Items:
Representations
Canonical SMILES: NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C36H41N7O5/c37-27(18-23-10-3-1-4-11-23)33(45)42-30(19-24-12-5-2-6-13-24)36(48)43-17-9-16-31(43)35(47)41-29(34(46)40-22-32(38)44)20-25-21-39-28-15-8-7-14-26(25)28/h1-8,10-15,21,27,29-31,39H,9,16-20,22,37H2,(H2,38,44)(H,40,46)(H,41,47)(H,42,45)/t27-,29-,30-,31-/m0/s1
Standard InChI Key: BMUCTMAPPVMPFM-QBCKSJLUSA-N
Associated Targets(non-human)
Periplaneta americana 513 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: 651.77 | Molecular Weight (Monoisotopic): 651.3169 | AlogP: 1.09 | #Rotatable Bonds: 14 |
| Polar Surface Area: 192.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 7.71 | CX LogP: 1.24 | CX LogD: 0.76 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -0.32 |
References
| 1. Kashif Khan R, Meanwell NA, Hager HH.. (2022) Pseudoprolines as stereoelectronically tunable proline isosteres., 75 [PMID:36096342] [10.1016/j.bmcl.2022.128983] |
Source
Source(1):