| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287844
Max Phase: Preclinical
Molecular Formula: C19H18BrClN4O4S
Molecular Weight: 432.89
Associated Items:
Representations
Canonical SMILES: Br.N=C(N)SCCOc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl
Standard InChI: InChI=1S/C19H17ClN4O4S.BrH/c20-15-13-7-6-12(24-19(26)23-11-4-2-1-3-5-11)10-14(13)16(25)28-17(15)27-8-9-29-18(21)22;/h1-7,10H,8-9H2,(H3,21,22)(H2,23,24,26);1H
Standard InChI Key: JHNSVDCBRHFXAE-UHFFFAOYSA-N
Associated Targets(Human)
Granzyme A 67 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.89 | Molecular Weight (Monoisotopic): 432.0659 | AlogP: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.44 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 10.48 | CX LogP: 3.28 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -0.99 |
References
| 1. Kim HR, Tagirasa R, Yoo E.. (2021) Covalent Small Molecule Immunomodulators Targeting the Protease Active Site., 64 (9.0): [PMID:33904753] [10.1021/acs.jmedchem.1c00172] |
Source
Source(1):