SID14727744

ID: ALA3190074

PubChem CID: 22299430

Max Phase: Preclinical

Molecular Formula: C13H9BrN2S2

Molecular Weight: 337.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(/N=C/c2cc(Br)cs2)sc2c1CCC2

Standard InChI:  InChI=1S/C13H9BrN2S2/c14-8-4-9(17-7-8)6-16-13-11(5-15)10-2-1-3-12(10)18-13/h4,6-7H,1-3H2/b16-6+

Standard InChI Key:  CKUUJLGCUJJIBI-OMCISZLKSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.9306    2.6214    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    4.4591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    1.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  8  1  0
  2  9  1  0
  3 12  1  0
  3 18  1  0
  4  9  1  0
  4 15  2  0
  5 13  3  0
  6  7  1  0
  6  8  2  0
  6 10  1  0
  7  9  2  0
  7 13  1  0
  8 11  1  0
 10 14  1  0
 11 14  1  0
 12 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3190074

   2-{[(4-bromo-2-thienyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-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: 337.27

Molecular Weight (Monoisotopic): 335.9391

AlogP: 4.68

#Rotatable Bonds: 2

Polar Surface Area: 36.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -2.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays