| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557806
Max Phase: Preclinical
Molecular Formula: C27H32N6O3
Molecular Weight: 488.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCCc2ccccc2)ccc1CN
Standard InChI: InChI=1S/C27H32N6O3/c1-36-25-13-20(9-10-21(25)15-28)27(35)32-16-22(33-17-23(30-31-33)19-7-8-19)14-24(32)26(34)29-12-11-18-5-3-2-4-6-18/h2-6,9-10,13,17,19,22,24H,7-8,11-12,14-16,28H2,1H3,(H,29,34)/t22-,24-/m0/s1
Standard InChI Key: CYEYRTLTAZPJTL-UPVQGACJSA-N
Associated Targets(Human)
Trypsin I 2306 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 488.59 | Molecular Weight (Monoisotopic): 488.2536 | AlogP: 2.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.37 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 2.07 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.13 |
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):