| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796129
Max Phase: Preclinical
Molecular Formula: C31H34FN3O3S
Molecular Weight: 547.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S+]3[O-])C1
Standard InChI: InChI=1S/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-7-14-33-30(36)23-12-13-29-27(17-23)35(20-24-8-3-5-10-26(24)32)31(37)25-9-4-6-11-28(25)39(29)38/h3-6,8-13,17,21-22H,7,14-16,18-20H2,1-2H3,(H,33,36)
Standard InChI Key: LREBZSFQVNJDOZ-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: 547.70 | Molecular Weight (Monoisotopic): 547.2305 | AlogP: 5.25 | #Rotatable Bonds: 7 |
| 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: 9.77 | CX LogP: 4.37 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -1.20 |
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):