| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796133
Max Phase: Preclinical
Molecular Formula: C30H33N3O5S
Molecular Weight: 547.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCOCC4)cc32)c(C)c1
Standard InChI: InChI=1S/C30H33N3O5S/c1-21-8-9-24(22(2)18-21)20-33-26-19-23(29(34)31-12-5-13-32-14-16-38-17-15-32)10-11-28(26)39(36,37)27-7-4-3-6-25(27)30(33)35/h3-4,6-11,18-19H,5,12-17,20H2,1-2H3,(H,31,34)
Standard InChI Key: SRTKLWQZTRBGPC-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: 547.68 | Molecular Weight (Monoisotopic): 547.2141 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 6.94 | CX LogP: 3.60 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.45 | Np Likeness Score: -1.69 |
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):