| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796122
Max Phase: Preclinical
Molecular Formula: C25H31N3O3S
Molecular Weight: 453.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCCN3CCCCCC3)cc21
Standard InChI: InChI=1S/C25H31N3O3S/c1-2-28-21-18-19(24(29)26-14-9-17-27-15-7-3-4-8-16-27)12-13-23(21)32(31)22-11-6-5-10-20(22)25(28)30/h5-6,10-13,18H,2-4,7-9,14-17H2,1H3,(H,26,29)
Standard InChI Key: ZJAHEVUYCJSWIP-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: 453.61 | Molecular Weight (Monoisotopic): 453.2086 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 2.58 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.08 |
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):