| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796121
Max Phase: Preclinical
Molecular Formula: C30H32N2O3S2
Molecular Weight: 532.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCSC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-]
Standard InChI: InChI=1S/C30H32N2O3S2/c33-29(31-18-9-19-36-24-12-5-2-6-13-24)23-16-17-28-26(20-23)32(21-22-10-3-1-4-11-22)30(34)25-14-7-8-15-27(25)37(28)35/h1,3-4,7-8,10-11,14-17,20,24H,2,5-6,9,12-13,18-19,21H2,(H,31,33)
Standard InChI Key: NXPQTRVIWGXVPV-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: 532.73 | Molecular Weight (Monoisotopic): 532.1854 | AlogP: 6.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.91 |
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):