| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796117
Max Phase: Preclinical
Molecular Formula: C26H24ClN3O4S
Molecular Weight: 510.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCCN1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
Standard InChI: InChI=1S/C26H24ClN3O4S/c27-19-6-3-5-17(13-19)16-30-22-14-18(25(31)29-15-20-7-4-12-28-20)10-11-24(22)35(33,34)23-9-2-1-8-21(23)26(30)32/h1-3,5-6,8-11,13-14,20,28H,4,7,12,15-16H2,(H,29,31)
Standard InChI Key: VRPINELRRZUBLQ-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: 510.02 | Molecular Weight (Monoisotopic): 509.1176 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.58 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 10.36 | CX LogP: 3.41 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.36 |
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):