4-(furan-2-ylmethyl)-3-((2-phenylthiazol-4-yl)methylthio)-1H-1,2,4-triazol-5(4H)-one

ID: ALA4590344

PubChem CID: 2814820

Max Phase: Preclinical

Molecular Formula: C17H14N4O2S2

Molecular Weight: 370.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]nc(SCc2csc(-c3ccccc3)n2)n1Cc1ccco1

Standard InChI:  InChI=1S/C17H14N4O2S2/c22-16-19-20-17(21(16)9-14-7-4-8-23-14)25-11-13-10-24-15(18-13)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,19,22)

Standard InChI Key:  GNFAFQJJJRPNMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.7624   -4.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -4.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -3.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -5.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -6.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -6.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   -7.4279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -6.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -6.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -7.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840   -8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3675   -8.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081   -6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -5.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -4.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -4.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -6.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590344

   4-(furan-2-ylmethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.46

Molecular Weight (Monoisotopic): 370.0558

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 76.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.43

CX Basic pKa: 2.01

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -2.69

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data