| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796124
Max Phase: Preclinical
Molecular Formula: C26H26ClN3O3S
Molecular Weight: 496.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-]
Standard InChI: InChI=1S/C26H26ClN3O3S/c1-29(2)15-5-14-28-25(31)19-10-13-24-22(16-19)30(17-18-8-11-20(27)12-9-18)26(32)21-6-3-4-7-23(21)34(24)33/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31)
Standard InChI Key: FDILSEFXWQLOGE-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: 496.03 | Molecular Weight (Monoisotopic): 495.1383 | AlogP: 4.35 | #Rotatable Bonds: 7 |
| 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: 9.30 | CX LogP: 3.25 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.13 |
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):