(5-bromo-1,1-dioxidobenzo[b]thiophen-2-yl)(piperidin-1-yl)methanone

ID: ALA3633707

Chembl Id: CHEMBL3633707

PubChem CID: 122195492

Max Phase: Preclinical

Molecular Formula: C14H14BrNO3S

Molecular Weight: 356.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1=Cc2cc(Br)ccc2S1(=O)=O)N1CCCCC1

Standard InChI:  InChI=1S/C14H14BrNO3S/c15-11-4-5-12-10(8-11)9-13(20(12,18)19)14(17)16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7H2

Standard InChI Key:  JSCWAKPSWGNDTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633707

   ---

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: 356.24

Molecular Weight (Monoisotopic): 354.9878

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.15

References

1. Ji P, Xu X, Ma S, Fan J, Zhou Q, Mao X, Qiao C..  (2015)  Novel 2-Carbonylbenzo[b]thiophene 1,1-Dioxide Derivatives as Potent Inhibitors of STAT3 Signaling Pathway.,  6  (9): [PMID:26396689] [10.1021/acsmedchemlett.5b00228]

2. Zhou Q, Zhu J, Chen J, Ji P, Qiao C..  (2018)  N-Arylsulfonylsubstituted-1H indole derivatives as small molecule dual inhibitors of signal transducer and activator of transcription 3 (STAT3) and tubulin.,  26  (1): [PMID:29174507] [10.1016/j.bmc.2017.11.023]

Source

Source(1):

• Scientific Literature