| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190705
Max Phase: Preclinical
Molecular Formula: C37H53N6O8P
Molecular Weight: 740.84
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(C(C)(C)O)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C37H53N6O8P/c1-24(2)32(52(48,50-26-17-13-11-14-18-26)51-27-19-15-12-16-20-27)39-31(44)28-21-25(43-23-29(40-41-43)37(9,10)47)22-42(28)33(45)30(35(3,4)5)38-34(46)49-36(6,7)8/h11-20,23-25,28,30,32,47H,21-22H2,1-10H3,(H,38,46)(H,39,44)/t25-,28+,30-,32?/m1/s1
Standard InChI Key: XFMKGCGFIYUQEH-ZZMDVGKSSA-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: 740.84 | Molecular Weight (Monoisotopic): 740.3662 | AlogP: 6.04 | #Rotatable Bonds: 12 |
| Polar Surface Area: 174.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.64 | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.19 | Np Likeness Score: -0.41 |
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):