| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085154
Max Phase: Preclinical
Molecular Formula: C28H33N3O8
Molecular Weight: 539.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)cccc1C2(C)C)C(=O)O
Standard InChI: InChI=1S/C28H33N3O8/c1-13(2)20(27(37)38)31-25(34)17-10-8-12-19-22(17)39-21-16(9-7-11-18(21)28(19,5)6)24(33)29-14(3)23(32)30-15(4)26(35)36/h7-15,20H,1-6H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)(H,37,38)/t14-,15-,20-/m0/s1
Standard InChI Key: NTHJTKDCNQTFHX-AVYPCKFXSA-N
Associated Targets(non-human)
Trypsin 394 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 539.59 | Molecular Weight (Monoisotopic): 539.2268 | AlogP: 2.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 171.13 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -0.08 |
References
| 1. Pryor KE, La Clair JJ.. (1999) A rapid method to identify exo-protease inhibitors., 9 (16): [PMID:10476856] [10.1016/s0960-894x(99)00387-x] |
Source
Source(1):