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ID: ALA553923
Max Phase: Preclinical
Molecular Formula: C16H13ClN2O4S
Molecular Weight: 328.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1.Cl
Standard InChI: InChI=1S/C16H12N2O4S.ClH/c1-7-2-4-8(5-3-7)12(19)13-11(17)9-6-10(16(21)22)14(20)18-15(9)23-13;/h2-6H,17H2,1H3,(H,18,20)(H,21,22);1H
Standard InChI Key: QHPRTFZCZMQBGR-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L1 107 Activities
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 Activities
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Ubiquitin carboxyl-terminal hydrolase 5 172 Activities
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Associated Targets(non-human)
Papain 844 Activities
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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: 328.35 | Molecular Weight (Monoisotopic): 328.0518 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.25 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.86 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: -0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.00 |
References
| 1. Mermerian AH, Case A, Stein RL, Cuny GD.. (2007) Structure-activity relationship, kinetic mechanism, and selectivity for a new class of ubiquitin C-terminal hydrolase-L1 (UCH-L1) inhibitors., 17 (13): [PMID:17449248] [10.1016/j.bmcl.2007.04.027] |
Source
Source(1):