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ID: ALA4872003
Max Phase: Preclinical
Molecular Formula: C33H48N3O6P
Molecular Weight: 613.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C33H48N3O6P/c1-9-23(2)29(43(40,41-24-17-12-10-13-18-24)42-25-19-14-11-15-20-25)35-28(37)26-21-16-22-36(26)30(38)27(32(3,4)5)34-31(39)33(6,7)8/h10-15,17-20,23,26-27,29H,9,16,21-22H2,1-8H3,(H,34,39)(H,35,37)/t23?,26-,27+,29?/m0/s1
Standard InChI Key: QNTJQVZVZCGYKL-QWXSGBELSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
HEp-2 3859 Activities
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Associated Targets(non-human)
Probable periplasmic serine endoprotease DegP-like 58 Activities
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Chlamydia trachomatis 699 Activities
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Chlamydia pecorum 35 Activities
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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 |
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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: 613.74 | Molecular Weight (Monoisotopic): 613.3281 | AlogP: 6.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 114.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 6.49 | CX LogD: 6.49 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: -0.22 |
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):