| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085151
Max Phase: Preclinical
Molecular Formula: C29H34N4O9
Molecular Weight: 582.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](C)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/C29H34N4O9/c1-13(23(34)32-15(3)27(38)39)30-25(36)17-9-7-11-19-21(17)42-22-18(10-8-12-20(22)29(19,5)6)26(37)31-14(2)24(35)33-16(4)28(40)41/h7-16H,1-6H3,(H,30,36)(H,31,37)(H,32,34)(H,33,35)(H,38,39)(H,40,41)/t13-,14-,15-,16-/m0/s1
Standard InChI Key: QHRORTXZHJRITC-VGWMRTNUSA-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: 582.61 | Molecular Weight (Monoisotopic): 582.2326 | AlogP: 1.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 200.23 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 1.35 | CX LogD: -5.54 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -0.02 |
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):