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ID: ALA5192181
Max Phase: Preclinical
Molecular Formula: C35H48N7O8P
Molecular Weight: 725.78
Associated Items:
Representations
Canonical SMILES: CC(C)C(NC(=O)[C@@H]1C[C@@H](n2nncc2C(N)=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C35H48N7O8P/c1-22(2)31(51(47,49-24-15-11-9-12-16-24)50-25-17-13-10-14-18-25)39-30(44)26-19-23(42-27(29(36)43)20-37-40-42)21-41(26)32(45)28(34(3,4)5)38-33(46)48-35(6,7)8/h9-18,20,22-23,26,28,31H,19,21H2,1-8H3,(H2,36,43)(H,38,46)(H,39,44)/t23-,26+,28-,31?/m1/s1
Standard InChI Key: HMIWVKCNBCTMKL-DDMOSAHQSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
HEp-2 3859 Activities
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Associated Targets(non-human)
Chlamydia pecorum 35 Activities
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Chlamydia trachomatis 699 Activities
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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: 725.78 | Molecular Weight (Monoisotopic): 725.3302 | AlogP: 4.91 | #Rotatable Bonds: 12 |
| Polar Surface Area: 197.07 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.22 | Np Likeness Score: -0.47 |
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):