| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1796115
Max Phase: Preclinical
Molecular Formula: C29H30ClN3O2S
Molecular Weight: 520.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCN1CCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
Standard InChI: InChI=1S/C29H30ClN3O2S/c30-23-9-6-8-21(18-23)20-33-25-19-22(28(34)31-14-7-17-32-15-4-1-5-16-32)12-13-27(25)36-26-11-3-2-10-24(26)29(33)35/h2-3,6,8-13,18-19H,1,4-5,7,14-17,20H2,(H,31,34)
Standard InChI Key: KHQPXNQBVRANJA-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: 520.10 | Molecular Weight (Monoisotopic): 519.1747 | AlogP: 6.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 5.48 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.71 |
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):