| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1288715
Max Phase: Preclinical
Molecular Formula: C29H40ClN5O8
Molecular Weight: 622.12
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](Cc1ccccc1)C(=O)CCl
Standard InChI: InChI=1S/C29H40ClN5O8/c1-17(31-24(37)12-13-25(38)43-4)26(39)32-18(2)27(40)33-19(3)29(42)35-14-8-11-22(35)28(41)34-21(23(36)16-30)15-20-9-6-5-7-10-20/h5-7,9-10,17-19,21-22H,8,11-16H2,1-4H3,(H,31,37)(H,32,39)(H,33,40)(H,34,41)/t17-,18+,19-,21+,22-/m0/s1
Standard InChI Key: DVSFTQQOAATUEJ-KAHCOFSNSA-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: 622.12 | Molecular Weight (Monoisotopic): 621.2565 | AlogP: -0.02 | #Rotatable Bonds: 15 |
| 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: 11.75 | CX Basic pKa: | CX LogP: -0.14 | CX LogD: -0.14 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | 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):