| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268625
Max Phase: Preclinical
Molecular Formula: C16H16N2O5
Molecular Weight: 316.31
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(NC(=O)Nc2ccccc2C(=O)O)c1
Standard InChI: InChI=1S/C16H16N2O5/c1-22-10-7-8-14(23-2)13(9-10)18-16(21)17-12-6-4-3-5-11(12)15(19)20/h3-9H,1-2H3,(H,19,20)(H2,17,18,21)
Standard InChI Key: UGSOZRCXZPXJSU-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: 316.31 | Molecular Weight (Monoisotopic): 316.1059 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.89 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.95 |
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):