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

ID: ALA1796129

Chembl Id: CHEMBL1796129

PubChem CID: 56673915

Max Phase: Preclinical

Molecular Formula: C31H34FN3O3S

Molecular Weight: 547.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S+]3[O-])C1

Standard InChI:  InChI=1S/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-7-14-33-30(36)23-12-13-29-27(17-23)35(20-24-8-3-5-10-26(24)32)31(37)25-9-4-6-11-28(25)39(29)38/h3-6,8-13,17,21-22H,7,14-16,18-20H2,1-2H3,(H,33,36)

Standard InChI Key:  LREBZSFQVNJDOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796129

   N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluorophenyl)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: 547.70

Molecular Weight (Monoisotopic): 547.2305

AlogP: 5.25

#Rotatable Bonds: 7

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: 9.77

CX LogP: 4.37

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.20

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