| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796118
Max Phase: Preclinical
Molecular Formula: C31H35N3O3S
Molecular Weight: 529.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-])C1CCCCC1
Standard InChI: InChI=1S/C31H35N3O3S/c1-33(25-13-6-3-7-14-25)20-10-19-32-30(35)24-17-18-29-27(21-24)34(22-23-11-4-2-5-12-23)31(36)26-15-8-9-16-28(26)38(29)37/h2,4-5,8-9,11-12,15-18,21,25H,3,6-7,10,13-14,19-20,22H2,1H3,(H,32,35)
Standard InChI Key: MUJWCGZEJNELMR-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: 529.71 | Molecular Weight (Monoisotopic): 529.2399 | AlogP: 5.40 | #Rotatable Bonds: 8 |
| 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: 10.27 | CX LogP: 4.45 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.05 |
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):