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

ID: ALA1796127

Chembl Id: CHEMBL1796127

PubChem CID: 20860963

Max Phase: Preclinical

Molecular Formula: C30H34FN3O3S

Molecular Weight: 535.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H34FN3O3S/c1-3-17-33(18-4-2)19-7-16-32-29(35)23-12-15-28-26(20-23)34(21-22-10-13-24(31)14-11-22)30(36)25-8-5-6-9-27(25)38(28)37/h5-6,8-15,20H,3-4,7,16-19,21H2,1-2H3,(H,32,35)

Standard InChI Key:  FITBJHMSYKQUFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1796127

   N-[3-(dipropylamino)propyl]-10-(4-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide

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: 535.69

Molecular Weight (Monoisotopic): 535.2305

AlogP: 5.39

#Rotatable Bonds: 11

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: 10.33

CX LogP: 4.55

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.25

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