SID14738920

ID: ALA1478428

Cas Number: 350996-93-9

PubChem CID: 2887357

Max Phase: Preclinical

Molecular Formula: C12H18N2OS

Molecular Weight: 238.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1CCc2c(sc(N)c2C(N)=O)C1

Standard InChI:  InChI=1S/C12H18N2OS/c1-2-3-7-4-5-8-9(6-7)16-12(14)10(8)11(13)15/h7H,2-6,14H2,1H3,(H2,13,15)

Standard InChI Key:  GRAQHIIJRKEFBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.1114    0.8290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    0.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -1.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2  9  2  0
  3  8  1  0
  4  9  1  0
  5  6  1  0
  5  7  2  0
  5 10  1  0
  6  8  2  0
  6  9  1  0
  7 11  1  0
 10 13  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1478428

   2-Amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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: 238.36

Molecular Weight (Monoisotopic): 238.1140

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 69.11

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -0.82

References

1. PubChem BioAssay data set, 

2. Scheich C, Puetter V, Schade M..  (2010)  Novel small molecule inhibitors of MDR Mycobacterium tuberculosis by NMR fragment screening of antigen 85C.,  53  (23): [PMID:21073150] [10.1021/jm100993z]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays