SID49729236

ID: ALA1584797

PubChem CID: 8416706

Max Phase: Preclinical

Molecular Formula: C13H11N3OS

Molecular Weight: 257.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccsc1/C=C/c1nnc(O)c(C#N)c1C

Standard InChI:  InChI=1S/C13H11N3OS/c1-8-5-6-18-12(8)4-3-11-9(2)10(7-14)13(17)16-15-11/h3-6H,1-2H3,(H,16,17)/b4-3+

Standard InChI Key:  ZBKAJRKKNRDQIK-ONEGZZNKSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.9739   -1.7617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    1.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 17  1  0
  2  9  1  0
  3  4  1  0
  3  8  2  0
  4  9  2  0
  5 14  3  0
  6  7  2  0
  6  8  1  0
  6 15  1  0
  7  9  1  0
  7 14  1  0
  8 10  1  0
 10 12  2  0
 11 12  1  0
 11 13  2  0
 13 16  1  0
 13 18  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1584797

   4-methyl-3-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-6-oxo-1H-pyridazine-5-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: 257.32

Molecular Weight (Monoisotopic): 257.0623

AlogP: 2.90

#Rotatable Bonds: 2

Polar Surface Area: 69.80

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.43

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays