10-(4-Chloro-benzyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda*6*-dibenzo[b,f][1,4]thiazepine-8-carboxylic acid[3-(cyclohexyl-methyl-amino)-propyl]-amide

ID: ALA1796125

Chembl Id: CHEMBL1796125

PubChem CID: 46255433

Max Phase: Preclinical

Molecular Formula: C31H34ClN3O4S

Molecular Weight: 580.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1

Standard InChI:  InChI=1S/C31H34ClN3O4S/c1-34(25-8-3-2-4-9-25)19-7-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-5-6-11-28(26)40(29,38)39/h5-6,10-17,20,25H,2-4,7-9,18-19,21H2,1H3,(H,33,36)

Standard InChI Key:  PUXUIXQOXURORP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796125

   10-(4-chlorobenzyl)-N-{3-[cyclohexyl(methyl)amino]propyl}-11-oxo-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: 580.15

Molecular Weight (Monoisotopic): 579.1959

AlogP: 5.72

#Rotatable Bonds: 8

Polar Surface Area: 86.79

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.70

CX Basic pKa: 10.27

CX LogP: 5.19

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.57

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