| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085152
Max Phase: Preclinical
Molecular Formula: C27H32N2O7
Molecular Weight: 496.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@H](C(=O)O)C(C)C)cccc1C2(C)C)C(=O)O
Standard InChI: InChI=1S/C27H32N2O7/c1-13(2)19(25(32)33)28-23(30)15-9-7-11-17-21(15)36-22-16(10-8-12-18(22)27(17,5)6)24(31)29-20(14(3)4)26(34)35/h7-14,19-20H,1-6H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t19-,20-/m0/s1
Standard InChI Key: AJCCNSPYQOYLQT-PMACEKPBSA-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: 496.56 | Molecular Weight (Monoisotopic): 496.2210 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.03 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.01 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: -2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: 0.01 |
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):