rac-10-Ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda*4*-dibenzo[b,f][1,4]thiazepine-8-carboxylic acid(3-morpholin-4-yl-propyl)-amide

ID: ALA1796123

Chembl Id: CHEMBL1796123

PubChem CID: 20861042

Max Phase: Preclinical

Molecular Formula: C23H27N3O4S

Molecular Weight: 441.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCCN3CCOCC3)cc21

Standard InChI:  InChI=1S/C23H27N3O4S/c1-2-26-19-16-17(22(27)24-10-5-11-25-12-14-30-15-13-25)8-9-21(19)31(29)20-7-4-3-6-18(20)23(26)28/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,27)

Standard InChI Key:  CTHMMJGYXMGVEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796123

   5-ethyl-N-(3-morpholin-4-ylpropyl)-6,11-dioxobenzo[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: 441.55

Molecular Weight (Monoisotopic): 441.1722

AlogP: 2.29

#Rotatable Bonds: 6

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.96

CX LogP: 1.06

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.26

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