| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1290140
Max Phase: Preclinical
Molecular Formula: C25H40ClN5O8
Molecular Weight: 574.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)CCl)C(C)C
Standard InChI: InChI=1S/C25H40ClN5O8/c1-13(2)21(18(32)12-26)30-24(37)17-8-7-11-31(17)25(38)16(5)29-23(36)15(4)28-22(35)14(3)27-19(33)9-10-20(34)39-6/h13-17,21H,7-12H2,1-6H3,(H,27,33)(H,28,35)(H,29,36)(H,30,37)/t14-,15+,16-,17-,21+/m0/s1
Standard InChI Key: WPRNYPXVPOXZMZ-JXVINKLPSA-N
Associated Targets(non-human)
PROK Proteinase K (22 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: 574.08 | Molecular Weight (Monoisotopic): 573.2565 | AlogP: -0.61 | #Rotatable Bonds: 14 |
| Polar Surface Area: 180.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: -0.91 | CX LogD: -0.91 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.16 | Np Likeness Score: -0.38 |
References
| 1. Kore AR, Shanmugasundaram M.. (2010) Design, synthesis and inhibitory effect of pentapeptidyl chloromethyl ketones on proteinase K., 18 (23): [PMID:20937562] [10.1016/j.bmc.2010.09.048] |
Source
Source(1):