| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796130
Max Phase: Preclinical
Molecular Formula: C33H39N3O3S
Molecular Weight: 557.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)NCCCN(C)C4CCCCC4)cc32)c(C)c1
Standard InChI: InChI=1S/C33H39N3O3S/c1-23-14-15-26(24(2)20-23)22-36-29-21-25(32(37)34-18-9-19-35(3)27-10-5-4-6-11-27)16-17-31(29)40(39)30-13-8-7-12-28(30)33(36)38/h7-8,12-17,20-21,27H,4-6,9-11,18-19,22H2,1-3H3,(H,34,37)
Standard InChI Key: ZJRYVYSMLLTUKI-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: 557.76 | Molecular Weight (Monoisotopic): 557.2712 | AlogP: 6.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 5.47 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -1.16 |
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):