SID56431700

ID: ALA1490578

Cas Number: 868969-38-4

PubChem CID: 5310114

Max Phase: Preclinical

Molecular Formula: C14H13N5O2S

Molecular Weight: 315.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O

Standard InChI:  InChI=1S/C14H13N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13(19(11)18-12)9-4-3-7-15-8-9/h3-8,10H,2H2,1H3,(H,20,21)

Standard InChI Key:  MTOCHBWHLWHWEV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.3914    0.0838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    0.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -0.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    2.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   -1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 17  1  0
  2 18  2  0
  3 18  1  0
  4  5  1  0
  4  9  1  0
  4 10  1  0
  5 12  2  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  8 15  2  0
  8 20  1  0
  9 11  1  0
 10 13  1  0
 11 15  1  0
 11 16  2  0
 12 14  1  0
 13 14  2  0
 16 19  1  0
 17 18  1  0
 17 21  1  0
 19 20  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1490578

   2-((3-(Pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)butanoic acid

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: 315.36

Molecular Weight (Monoisotopic): 315.0790

AlogP: 2.14

#Rotatable Bonds: 5

Polar Surface Area: 93.27

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.30

CX Basic pKa: 4.00

CX LogP: 1.17

CX LogD: -1.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays