| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2163491
Max Phase: Preclinical
Molecular Formula: C33H48N3O7PS2
Molecular Weight: 693.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
Standard InChI: InChI=1S/C33H48N3O7PS2/c1-21(2)28(34-32(39)41-33(5,6)7)31(38)36-20-10-11-27(36)29(37)35-30(22(3)4)44(40,42-23-12-16-25(45-8)17-13-23)43-24-14-18-26(46-9)19-15-24/h12-19,21-22,27-28,30H,10-11,20H2,1-9H3,(H,34,39)(H,35,37)/t27-,28-,30+/m0/s1
Standard InChI Key: MYIQHDSRNXKCMI-TWLDFKIOSA-N
Associated Targets(Human)
ELANE Tclin Leukocyte elastase (8173 Activities)
F2 Tclin Thrombin (11687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CTSB Tchem Cathepsin B (3822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CTSL Tclin Cathepsin L (3852 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
CELA2A Pancreatic elastase (395 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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F10 Coagulation factor X (201 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: Small molecule | 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: 693.87 | Molecular Weight (Monoisotopic): 693.2671 | AlogP: 7.42 | #Rotatable Bonds: 13 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 6.70 | CX LogD: 6.70 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -0.58 |
References
| 1. Winiarski Ł, Oleksyszyn J, Sieńczyk M.. (2012) Human neutrophil elastase phosphonic inhibitors with improved potency of action., 55 (14): [PMID:22720718] [10.1021/jm300599x] |
| 2. Schulz-Fincke AC, Blaut M, Braune A, Gütschow M.. (2018) A BODIPY-Tagged Phosphono Peptide as Activity-Based Probe for Human Leukocyte Elastase., 9 (4): [PMID:29670698] [10.1021/acsmedchemlett.7b00533] |
Source
Source(1):