SID26660624

ID: ALA3209894

PubChem CID: 6382135

Max Phase: Preclinical

Molecular Formula: C13H13N3O3S

Molecular Weight: 291.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1

Standard InChI:  InChI=1S/C13H13N3O3S/c1-9(10-4-2-6-19-10)15-16-12(17)8-14-13(18)11-5-3-7-20-11/h2-7H,8H2,1H3,(H,14,18)(H,16,17)/b15-9-

Standard InChI Key:  CPJUUCSYIGNSJK-DHDCSXOGSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.0969   -4.1767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718  -12.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -7.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -6.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -6.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -8.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -8.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -5.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174  -11.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -7.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581  -11.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -7.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239   -4.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642  -13.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961  -13.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 16  1  0
  2 10  1  0
  2 18  1  0
  3  9  2  0
  4 13  2  0
  5  9  1  0
  5 15  1  0
  6  7  1  0
  6 11  2  0
  7 13  1  0
  8  9  1  0
  8 12  2  0
 10 11  1  0
 10 14  2  0
 11 20  1  0
 12 17  1  0
 13 15  1  0
 14 19  1  0
 16 17  2  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3209894

   Thiophene-2-carboxylic acid [1-furan-2-yl-eth-(Z)-ylidene-hydrazinocarbonylmethyl]-amide

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: 291.33

Molecular Weight (Monoisotopic): 291.0678

AlogP: 1.61

#Rotatable Bonds: 5

Polar Surface Area: 83.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: ┄

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -2.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays