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

ID: ALA1796128

Chembl Id: CHEMBL1796128

PubChem CID: 56680556

Max Phase: Preclinical

Molecular Formula: C31H34FN3O3S

Molecular Weight: 547.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S+]2[O-])C1CCCCC1

Standard InChI:  InChI=1S/C31H34FN3O3S/c1-34(25-8-3-2-4-9-25)19-7-18-33-30(36)23-14-17-29-27(20-23)35(21-22-12-15-24(32)16-13-22)31(37)26-10-5-6-11-28(26)39(29)38/h5-6,10-17,20,25H,2-4,7-9,18-19,21H2,1H3,(H,33,36)

Standard InChI Key:  MDBJKEVTZVRTPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796128

   N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(4-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: 5.54

#Rotatable Bonds: 8

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: 10.27

CX LogP: 4.59

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.24

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