| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176808
Max Phase: Preclinical
Molecular Formula: C34H49N4O9P
Molecular Weight: 688.76
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1C[C@@H](OC(=O)CN)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C34H49N4O9P/c1-22(2)30(48(43,46-23-15-11-9-12-16-23)47-24-17-13-10-14-18-24)37-29(40)26-19-25(44-27(39)20-35)21-38(26)31(41)28(33(3,4)5)36-32(42)45-34(6,7)8/h9-18,22,25-26,28,30H,19-21,35H2,1-8H3,(H,36,42)(H,37,40)/t25-,26+,28-,30?/m1/s1
Standard InChI Key: RBFFWJHWXICNHP-QNEOUMEDSA-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: 688.76 | Molecular Weight (Monoisotopic): 688.3237 | AlogP: 4.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 175.59 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 7.09 | CX LogP: 4.22 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: 0.03 |
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):