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-pyrrolidin-1-yl-propyl)-amide

ID: ALA1796132

Chembl Id: CHEMBL1796132

PubChem CID: 56677254

Max Phase: Preclinical

Molecular Formula: C30H33N3O4S

Molecular Weight: 531.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c(C)c1

Standard InChI:  InChI=1S/C30H33N3O4S/c1-21-10-11-24(22(2)18-21)20-33-26-19-23(29(34)31-14-7-17-32-15-5-6-16-32)12-13-28(26)38(36,37)27-9-4-3-8-25(27)30(33)35/h3-4,8-13,18-19H,5-7,14-17,20H2,1-2H3,(H,31,34)

Standard InChI Key:  NXTPIKUEZVQNPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796132

   5-[(2,4-dimethylphenyl)methyl]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

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

Calculated Properties

Molecular Weight: 531.68

Molecular Weight (Monoisotopic): 531.2192

AlogP: 4.51

#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: 4.22

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.60

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):

• Scientific Literature