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ID: ALA4878469
Max Phase: Preclinical
Molecular Formula: C31H32N3O7P
Molecular Weight: 589.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)C(NC(=O)Cn1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C31H32N3O7P/c1-3-23(2)29(42(38,40-25-16-9-5-10-17-25)41-26-18-11-6-12-19-26)33-28(35)22-34-21-13-20-27(30(34)36)32-31(37)39-24-14-7-4-8-15-24/h4-21,23,29H,3,22H2,1-2H3,(H,32,37)(H,33,35)
Standard InChI Key: QMPTUEYRPRBNMC-UHFFFAOYSA-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: 589.59 | Molecular Weight (Monoisotopic): 589.1978 | AlogP: 6.30 | #Rotatable Bonds: 12 |
| Polar Surface Area: 124.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.20 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: -0.76 |
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):