rac-10-(2,4-Dimethyl-benzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda*4*-dibenzo[b,f][1,4]thiazepine-8-carboxylic acid(3-diethylamino-propyl)-amide

ID: ALA1796131

Chembl Id: CHEMBL1796131

PubChem CID: 56663535

Max Phase: Preclinical

Molecular Formula: C30H35N3O3S

Molecular Weight: 517.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1C)C(=O)c1ccccc1[S+]2[O-]

Standard InChI:  InChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-13-12-21(3)18-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)

Standard InChI Key:  FZXIWDFNEZVGIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796131

   N-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-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: 517.70

Molecular Weight (Monoisotopic): 517.2399

AlogP: 5.09

#Rotatable Bonds: 9

Polar Surface Area: 75.71

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 4.39

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.19

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