| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197878
Max Phase: Preclinical
Molecular Formula: C34H47N6O9P
Molecular Weight: 714.76
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1C[C@H](n2nnc(O)c2O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C34H47N6O9P/c1-21(2)29(50(46,48-23-15-11-9-12-16-23)49-24-17-13-10-14-18-24)36-27(41)25-19-22(40-31(44)28(42)37-38-40)20-39(25)30(43)26(33(3,4)5)35-32(45)47-34(6,7)8/h9-18,21-22,25-26,29,42,44H,19-20H2,1-8H3,(H,35,45)(H,36,41)/t22-,25-,26+,29?/m0/s1
Standard InChI Key: YSCICBJIENGPST-MLUDQSQXSA-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: | 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: 714.76 | Molecular Weight (Monoisotopic): 714.3142 | AlogP: 5.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 194.44 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: -0.39 |
References
| 1. Hwang J, Strange N, Mazraani R, Phillips MJ, Gamble AB, Huston WM, Tyndall JDA.. (2022) Design, synthesis and biological evaluation of P2-modified proline analogues targeting the HtrA serine protease in Chlamydia., 230 [PMID:35007862] [10.1016/j.ejmech.2021.114064] |
Source
Source(1):