| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796123
Max Phase: Preclinical
Molecular Formula: C23H27N3O4S
Molecular Weight: 441.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCCN3CCOCC3)cc21
Standard InChI: InChI=1S/C23H27N3O4S/c1-2-26-19-16-17(22(27)24-10-5-11-25-12-14-30-15-13-25)8-9-21(19)31(29)20-7-4-3-6-18(20)23(26)28/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,27)
Standard InChI Key: CTHMMJGYXMGVEX-UHFFFAOYSA-N
Associated Targets(non-human)
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase 54 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.55 | Molecular Weight (Monoisotopic): 441.1722 | AlogP: 2.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.96 | CX LogP: 1.06 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.26 |
References
| 1. Newton GL, Buchmeier N, La Clair JJ, Fahey RC.. (2011) Evaluation of NTF1836 as an inhibitor of the mycothiol biosynthetic enzyme MshC in growing and non-replicating Mycobacterium tuberculosis., 19 (13): [PMID:21665483] [10.1016/j.bmc.2011.05.028] |
Source
Source(1):