| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581285
Max Phase: Preclinical
Molecular Formula: C33H36N6O2
Molecular Weight: 548.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
Standard InChI: InChI=1S/C33H36N6O2/c1-22-16-26(14-15-27(22)18-34)33(41)38-20-28(39-21-30(36-37-39)25-12-13-25)17-31(38)32(40)35-19-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14-16,21,25,28-29,31H,12-13,17-20,34H2,1H3,(H,35,40)/t28-,31-/m0/s1
Standard InChI Key: PZZNYPKBAWLPAM-IZEXYCQBSA-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: 548.69 | Molecular Weight (Monoisotopic): 548.2900 | AlogP: 4.33 | #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: 9.18 | CX LogP: 4.24 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -1.09 |
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):