| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796125
Max Phase: Preclinical
Molecular Formula: C31H34ClN3O4S
Molecular Weight: 580.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1
Standard InChI: InChI=1S/C31H34ClN3O4S/c1-34(25-8-3-2-4-9-25)19-7-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-5-6-11-28(26)40(29,38)39/h5-6,10-17,20,25H,2-4,7-9,18-19,21H2,1H3,(H,33,36)
Standard InChI Key: PUXUIXQOXURORP-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: 580.15 | Molecular Weight (Monoisotopic): 579.1959 | AlogP: 5.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.79 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 10.27 | CX LogP: 5.19 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.57 |
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):