6-(tert-Butyl)-2-pivalamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

ID: ALA4747471

PubChem CID: 3148535

Max Phase: Preclinical

Molecular Formula: C18H28N2O2S

Molecular Weight: 336.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2

Standard InChI:  InChI=1S/C18H28N2O2S/c1-17(2,3)10-7-8-11-12(9-10)23-15(13(11)14(19)21)20-16(22)18(4,5)6/h10H,7-9H2,1-6H3,(H2,19,21)(H,20,22)

Standard InChI Key:  QJDASIZKRQHFFS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   20.5219   -3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969   -3.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0096   -4.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0096   -2.9745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7556   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9489   -5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3085   -5.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7956   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5064   -4.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2204   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2190   -3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5038   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9333   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9328   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2844   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969   -2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0469   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7450   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1468   -3.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7583   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  8  1  0
 15  4  1  0
  4  1  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
 15 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  8 15  2  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 17 20  1  0
 17 21  1  0
 13 22  1  0
 13 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4747471

   Ano1-IN-1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.50

Molecular Weight (Monoisotopic): 336.1871

AlogP: 3.98

#Rotatable Bonds: 2

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.75

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.51

References

1. Choi SH,Ryu S,Sim K,Song C,Shin I,Kim SS,Lee YS,Park JY,Sim T.  (2020)  Anti-glioma effects of 2-aminothiophene-3-carboxamide derivatives, ANO1 channel blockers.,  208  [PMID:32906067] [10.1016/j.ejmech.2020.112688]

Source

Source(1):

• Scientific Literature