N-(6-(trifluoromethoxy)benzo[d]thiazol-2-yl)cycloheptanecarboxamide

ID: ALA4088352

Chembl Id: CHEMBL4088352

PubChem CID: 137642744

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O2S

Molecular Weight: 358.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C1CCCCCC1

Standard InChI:  InChI=1S/C16H17F3N2O2S/c17-16(18,19)23-11-7-8-12-13(9-11)24-15(20-12)21-14(22)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,20,21,22)

Standard InChI Key:  PWTXCAMDQQYPCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088352

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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: 358.39

Molecular Weight (Monoisotopic): 358.0963

AlogP: 5.10

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa:

CX LogP: 6.02

CX LogD: 5.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -2.15

References

1. Kozikowski AP, Onajole OK, Stec J, Dupont C, Viljoen A, Richard M, Chaira T, Lun S, Bishai W, Raj VS, Ordway D, Kremer L..  (2017)  Targeting Mycolic Acid Transport by Indole-2-carboxamides for the Treatment of Mycobacterium abscessus Infections.,  60  (13): [PMID:28574259] [10.1021/acs.jmedchem.7b00582]

2. Graham J, Wong CE, Day J, McFaddin E, Ochsner U, Hoang T, Young CL, Ribble W, DeGroote MA, Jarvis T, Sun X..  (2018)  Discovery of benzothiazole amides as potent antimycobacterial agents.,  28  (19): [PMID:30172617] [10.1016/j.bmcl.2018.08.026]

3. Stec J, Onajole OK, Lun S, Guo H, Merenbloom B, Vistoli G, Bishai WR, Kozikowski AP..  (2016)  Indole-2-carboxamide-based MmpL3 Inhibitors Show Exceptional Antitubercular Activity in an Animal Model of Tuberculosis Infection.,  59  (13): [PMID:27275668] [10.1021/acs.jmedchem.6b00415]

Source

Source(1):

• Scientific Literature