| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4879313
Max Phase: Preclinical
Molecular Formula: C35H44N3O7P
Molecular Weight: 649.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C35H44N3O7P/c1-25(2)32(46(42,44-27-18-11-7-12-19-27)45-28-20-13-8-14-21-28)37-31(39)29-22-15-23-38(29)33(40)30(35(3,4)5)36-34(41)43-24-26-16-9-6-10-17-26/h6-14,16-21,25,29-30,32H,15,22-24H2,1-5H3,(H,36,41)(H,37,39)/t29-,30+,32?/m0/s1
Standard InChI Key: QUWUYFQPDXTWCR-CVTMBVITSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
HEp-2 3859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Probable periplasmic serine endoprotease DegP-like 58 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 649.73 | Molecular Weight (Monoisotopic): 649.2917 | AlogP: 6.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.89 | CX Basic pKa: | CX LogP: 6.63 | CX LogD: 6.63 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: -0.23 |
References
| 1. Hwang J, Strange N, Phillips MJA, Krause AL, Heywood A, Gamble AB, Huston WM, Tyndall JDA.. (2021) Optimization of peptide-based inhibitors targeting the HtrA serine protease in Chlamydia: Design, synthesis and biological evaluation of pyridone-based and N-Capping group-modified analogues., 224 [PMID:34265463] [10.1016/j.ejmech.2021.113692] |
Source
Source(1):