SID4258377

ID: ALA1390871

Cas Number: 331964-26-2

PubChem CID: 1830672

Max Phase: Preclinical

Molecular Formula: C10H13N3S

Molecular Weight: 207.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCc2c(sc(N)c2C#N)C1

Standard InChI:  InChI=1S/C10H13N3S/c1-2-13-4-3-7-8(5-11)10(12)14-9(7)6-13/h2-4,6,12H2,1H3

Standard InChI Key:  XTYAYGWNMNCCLD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.8798   -0.9276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2  9  1  0
  2 11  1  0
  2 13  1  0
  3  8  1  0
  4 12  3  0
  5  6  2  0
  5  7  1  0
  5 10  1  0
  6  9  1  0
  7  8  2  0
  7 12  1  0
 10 11  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1390871

   2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

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: 207.30

Molecular Weight (Monoisotopic): 207.0830

AlogP: 1.58

#Rotatable Bonds: 1

Polar Surface Area: 53.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.95

CX LogP: 1.42

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -2.14

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