| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269281
Max Phase: Preclinical
Molecular Formula: C14H11BrN2O4
Molecular Weight: 351.16
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Br)cc1)Nc1ccc(C(=O)O)c(O)c1
Standard InChI: InChI=1S/C14H11BrN2O4/c15-8-1-3-9(4-2-8)16-14(21)17-10-5-6-11(13(19)20)12(18)7-10/h1-7,18H,(H,19,20)(H2,16,17,21)
Standard InChI Key: ROFWDABZAQFUBL-UHFFFAOYSA-N
Associated Targets(non-human)
S-sulfocysteine synthase 20 Activities
O-acetylserine sulfhydrylase 237 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: 351.16 | Molecular Weight (Monoisotopic): 349.9902 | AlogP: 3.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.66 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.89 |
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):