| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446943
Max Phase: Preclinical
Molecular Formula: C22H28FN3O2
Molecular Weight: 385.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1
Standard InChI Key: BCQKEAUFNXECKN-UXHICEINSA-N
Associated Targets(non-human)
Alpha-chymotrypsin 819 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: 385.48 | Molecular Weight (Monoisotopic): 385.2166 | AlogP: 2.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 8.13 | CX LogP: 3.08 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.55 |
References
| 1. Tomohara K, Adachi I, Horino Y, Kesamaru H, Abe H, Suyama K, Nose T.. (2019) DMSO-Perturbing Assay for Identifying Promiscuous Enzyme Inhibitors., 10 (6): [PMID:31223449] [10.1021/acsmedchemlett.9b00093] |
Source
Source(1):