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

ID: ALA1796120

Chembl Id: CHEMBL1796120

PubChem CID: 20861251

Max Phase: Preclinical

Molecular Formula: C30H33N3O4S

Molecular Weight: 531.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)C1

Standard InChI:  InChI=1S/C30H33N3O4S/c1-22-9-7-17-32(20-22)18-8-16-31-29(34)24-14-15-28-26(19-24)33(21-23-10-3-2-4-11-23)30(35)25-12-5-6-13-27(25)38(28,36)37/h2-6,10-15,19,22H,7-9,16-18,20-21H2,1H3,(H,31,34)

Standard InChI Key:  NBVYLZJKUVNGEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796120

   10-Benzyl-N-[3-(3-methyl-1-piperidinyl)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: 531.68

Molecular Weight (Monoisotopic): 531.2192

AlogP: 4.53

#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: 9.45

CX LogP: 4.00

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.43

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