10-(4-Chloro-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: ALA1796126

Chembl Id: CHEMBL1796126

PubChem CID: 20861145

Max Phase: Preclinical

Molecular Formula: C28H28ClN3O4S

Molecular Weight: 538.07

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA1796126

   10-(4-Chlorobenzyl)-11-oxo-N-[3-(1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxamide 5,5-dioxide

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: 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):

• Scientific Literature