| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796131
Max Phase: Preclinical
Molecular Formula: C30H35N3O3S
Molecular Weight: 517.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1C)C(=O)c1ccccc1[S+]2[O-]
Standard InChI: InChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-13-12-21(3)18-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)
Standard InChI Key: FZXIWDFNEZVGIF-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: 517.70 | Molecular Weight (Monoisotopic): 517.2399 | AlogP: 5.09 | #Rotatable Bonds: 9 |
| 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: 9.84 | CX LogP: 4.39 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.19 |
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):