| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287674
Max Phase: Preclinical
Molecular Formula: C19H13Cl2NO4S
Molecular Weight: 422.29
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)c1
Standard InChI: InChI=1S/C19H13Cl2NO4S/c20-17-8-7-13(11-18(17)21)12-3-2-6-16(10-12)27(25,26)22-15-5-1-4-14(9-15)19(23)24/h1-11,22H,(H,23,24)
Standard InChI Key: ZGDOXHWOBCAOTE-UHFFFAOYSA-N
Associated Targets(non-human)
O-acetylserine sulfhydrylase 237 Activities
S-sulfocysteine synthase 20 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: | 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: 422.29 | Molecular Weight (Monoisotopic): 420.9942 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.47 |
References
| 1. Brunner K, Steiner EM, Reshma RS, Sriram D, Schnell R, Schneider G.. (2017) Profiling of in vitro activities of urea-based inhibitors against cysteine synthases from Mycobacterium tuberculosis., 27 (19): [PMID:28882483] [10.1016/j.bmcl.2017.08.039] |
Source
Source(1):