| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796120
Max Phase: Preclinical
Molecular Formula: C30H33N3O4S
Molecular Weight: 531.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)C1
Standard InChI: InChI=1S/C30H33N3O4S/c1-22-9-7-17-32(20-22)18-8-16-31-29(34)24-14-15-28-26(19-24)33(21-23-10-3-2-4-11-23)30(35)25-12-5-6-13-27(25)38(28,36)37/h2-6,10-15,19,22H,7-9,16-18,20-21H2,1H3,(H,31,34)
Standard InChI Key: NBVYLZJKUVNGEN-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: 531.68 | Molecular Weight (Monoisotopic): 531.2192 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.79 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 9.45 | CX LogP: 4.00 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.43 |
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):