SID49730514

ID: ALA1300146

Chembl Id: CHEMBL1300146

PubChem CID: 20860966

Max Phase: Preclinical

Molecular Formula: C30H32FN3O3S

Molecular Weight: 533.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S+]3[O-])C1

Standard InChI:  InChI=1S/C30H32FN3O3S/c1-21-6-4-16-33(19-21)17-5-15-32-29(35)23-11-14-28-26(18-23)34(20-22-9-12-24(31)13-10-22)30(36)25-7-2-3-8-27(25)38(28)37/h2-3,7-14,18,21H,4-6,15-17,19-20H2,1H3,(H,32,35)

Standard InChI Key:  SQKDINORIMCUSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1300146

   10-(4-Fluorobenzyl)-N-[3-(3-methyl-1-piperidinyl)propyl]-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: 533.67

Molecular Weight (Monoisotopic): 533.2148

AlogP: 5.00

#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: 9.46

CX LogP: 4.01

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays