| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847846
Max Phase: Preclinical
Molecular Formula: C36H46N3O7P
Molecular Weight: 663.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(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/C36H46N3O7P/c1-6-26(2)33(47(43,45-28-19-12-8-13-20-28)46-29-21-14-9-15-22-29)38-32(40)30-23-16-24-39(30)34(41)31(36(3,4)5)37-35(42)44-25-27-17-10-7-11-18-27/h7-15,17-22,26,30-31,33H,6,16,23-25H2,1-5H3,(H,37,42)(H,38,40)/t26?,30-,31+,33?/m0/s1
Standard InChI Key: AEZNOQJIMPKOLO-BEMTXIMASA-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 |
|---|
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 |
|---|
Chlamydia trachomatis 699 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Chlamydia pecorum 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 663.75 | Molecular Weight (Monoisotopic): 663.3073 | AlogP: 7.16 | #Rotatable Bonds: 13 |
| 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: 11.91 | CX Basic pKa: | CX LogP: 7.05 | CX LogD: 7.05 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.19 | Np Likeness Score: -0.21 |
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):