| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440518
Max Phase: Preclinical
Molecular Formula: C32H33FN6O2
Molecular Weight: 552.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1F
Standard InChI: InChI=1S/C32H33FN6O2/c33-28-15-24(13-14-25(28)17-34)32(41)38-19-26(39-20-29(36-37-39)23-11-12-23)16-30(38)31(40)35-18-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13-15,20,23,26-27,30H,11-12,16-19,34H2,(H,35,40)/t26-,30-/m0/s1
Standard InChI Key: MEHFRWOKXZRGDA-YZNIXAGQSA-N
Associated Targets(Human)
Trypsin I 2306 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 552.65 | Molecular Weight (Monoisotopic): 552.2649 | AlogP: 4.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 106.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 3.87 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -1.27 |
References
| 1. Brandl T, Simic O, Skaanderup PR, Namoto K, Berst F, Ehrhardt C, Schiering N, Mueller I, Woelcke J.. (2016) Trypsin inhibitors for the treatment of pancreatitis., 26 (17): [PMID:27476144] [10.1016/j.bmcl.2016.07.029] |
Source
Source(1):