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

ID: ALA1796124

Chembl Id: CHEMBL1796124

PubChem CID: 56660080

Max Phase: Preclinical

Molecular Formula: C26H26ClN3O3S

Molecular Weight: 496.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-]

Standard InChI:  InChI=1S/C26H26ClN3O3S/c1-29(2)15-5-14-28-25(31)19-10-13-24-22(16-19)30(17-18-8-11-20(27)12-9-18)26(32)21-6-3-4-7-23(21)34(24)33/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,28,31)

Standard InChI Key:  FDILSEFXWQLOGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796124

   5-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-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: 496.03

Molecular Weight (Monoisotopic): 495.1383

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 75.71

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 3.25

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.13

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