| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796116
Max Phase: Preclinical
Molecular Formula: C30H25ClN2O4S
Molecular Weight: 545.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
Standard InChI: InChI=1S/C30H25ClN2O4S/c1-32(17-16-21-8-3-2-4-9-21)29(34)23-14-15-28-26(19-23)33(20-22-10-7-11-24(31)18-22)30(35)25-12-5-6-13-27(25)38(28,36)37/h2-15,18-19H,16-17,20H2,1H3
Standard InChI Key: IBBPWFDZEALWKK-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: 545.06 | Molecular Weight (Monoisotopic): 544.1224 | AlogP: 5.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.58 |
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):