| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558179
Max Phase: Preclinical
Molecular Formula: C29H34N6O3
Molecular Weight: 514.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C2)ccc1CN
Standard InChI: InChI=1S/C29H34N6O3/c1-38-27-13-21(9-10-22(27)15-30)28(36)34-17-24(35-18-25(31-32-35)20-7-8-20)14-26(34)29(37)33-12-11-23(16-33)19-5-3-2-4-6-19/h2-6,9-10,13,18,20,23-24,26H,7-8,11-12,14-17,30H2,1H3/t23-,24+,26+/m1/s1
Standard InChI Key: UOZIVEGXVLHOBN-USZFVNFHSA-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: 514.63 | Molecular Weight (Monoisotopic): 514.2692 | AlogP: 3.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.58 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 2.18 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.52 | 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):