| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4874616
Max Phase: Preclinical
Molecular Formula: C33H49N4O6P
Molecular Weight: 628.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C33H49N4O6P/c1-9-23(2)29(44(41,42-24-17-12-10-13-18-24)43-25-19-14-11-15-20-25)35-28(38)26-21-16-22-37(26)30(39)27(32(3,4)5)34-31(40)36-33(6,7)8/h10-15,17-20,23,26-27,29H,9,16,21-22H2,1-8H3,(H,35,38)(H2,34,36,40)/t23?,26-,27+,29?/m0/s1
Standard InChI Key: JAUVLNCXUQVECW-QWXSGBELSA-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: 628.75 | Molecular Weight (Monoisotopic): 628.3390 | AlogP: 6.33 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.88 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: -0.34 |
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):