| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4456174
Max Phase: Preclinical
Molecular Formula: C76H97N10O8P
Molecular Weight: 1309.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1/C(=C\C=C\C=C\C2N(CCCCCC(=O)NCCCCCC(=O)N3Cc4ccccc4C[C@H]3C(=O)NCC(=O)N3C4CCCCC4C[C@H]3C(=O)NC(CCCNC(=N)N)P(=O)(Oc3ccccc3)Oc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
Standard InChI: InChI=1S/C76H97N10O8P/c1-75(2)59-37-22-25-40-62(59)83(5)66(75)42-15-8-16-43-67-76(3,4)60-38-23-26-41-63(60)84(67)49-28-10-17-44-68(87)79-47-27-9-18-46-70(88)85-53-56-32-20-19-30-54(56)50-64(85)72(90)81-52-71(89)86-61-39-24-21-31-55(61)51-65(86)73(91)82-69(45-29-48-80-74(77)78)95(92,93-57-33-11-6-12-34-57)94-58-35-13-7-14-36-58/h6-8,11-16,19-20,22-23,25-26,30,32-38,40-43,55,61,64-65,67,69H,9-10,17-18,21,24,27-29,31,39,44-53H2,1-5H3,(H,79,87)(H,81,90)(H,82,91)(H4,77,78,80)/b15-8+,43-16+,66-42-/t55?,61?,64-,65-,67?,69?/m0/s1
Standard InChI Key: JHELNSORJIGYKI-NGIOZJEZSA-N
Associated Targets(Human)
Granzyme A 67 Activities
Granzyme B 52 Activities
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Granzyme M 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leukocyte proteinase 3 201 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leukocyte elastase 8173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Granzyme K 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-231 73002 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1309.65 | Molecular Weight (Monoisotopic): 1308.7228 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Kołt S, Janiszewski T, Kaiserman D, Modrzycka S, Snipas SJ, Salvesen G, Dra G M, Bird PI, Kasperkiewicz P.. (2020) Detection of Active Granzyme A in NK92 Cells with Fluorescent Activity-Based Probe., 63 (6): [PMID:32142286] [10.1021/acs.jmedchem.9b02042] |
Source
Source(1):