| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796126
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O4S
Molecular Weight: 538.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
Standard InChI: InChI=1S/C28H28ClN3O4S/c29-22-11-8-20(9-12-22)19-32-24-18-21(27(33)30-14-5-17-31-15-3-4-16-31)10-13-26(24)37(35,36)25-7-2-1-6-23(25)28(32)34/h1-2,6-13,18H,3-5,14-17,19H2,(H,30,33)
Standard InChI Key: RKOSERSRNKFCCZ-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: 538.07 | Molecular Weight (Monoisotopic): 537.1489 | AlogP: 4.55 | #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: 9.28 | CX LogP: 3.80 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
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):