| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796114
Max Phase: Preclinical
Molecular Formula: C30H34ClN3O3S
Molecular Weight: 552.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
Standard InChI: InChI=1S/C30H34ClN3O3S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)38(28)37/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)
Standard InChI Key: WYQUSSDOWUPEFO-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: 552.14 | Molecular Weight (Monoisotopic): 551.2009 | AlogP: 5.91 | #Rotatable Bonds: 11 |
| 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: 10.33 | CX LogP: 5.01 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.33 |
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):