10-(2,4-Dimethyl-benzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda*6*-dibenzo[b,f][1,4]thiazepine-8-carboxylic acid(3-morpholin-4-yl-propyl)-amide

ID: ALA1796133

Chembl Id: CHEMBL1796133

PubChem CID: 56683895

Max Phase: Preclinical

Molecular Formula: C30H33N3O5S

Molecular Weight: 547.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCOCC4)cc32)c(C)c1

Standard InChI:  InChI=1S/C30H33N3O5S/c1-21-8-9-24(22(2)18-21)20-33-26-19-23(29(34)31-12-5-13-32-14-16-38-17-15-32)10-11-28(26)39(36,37)27-7-4-3-6-25(27)30(33)35/h3-4,6-11,18-19H,5,12-17,20H2,1-2H3,(H,31,34)

Standard InChI Key:  SRTKLWQZTRBGPC-UHFFFAOYSA-N

Associated Targets(non-human)

mshC L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 547.68Molecular Weight (Monoisotopic): 547.2141AlogP: 3.75#Rotatable Bonds: 7
Polar Surface Area: 96.02Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.70CX Basic pKa: 6.94CX LogP: 3.60CX LogD: 3.47
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.45Np Likeness Score: -1.69

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