SID134225029

ID: ALA1995718

PubChem CID: 16370143

Max Phase: Preclinical

Molecular Formula: C13H14N4OS

Molecular Weight: 274.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)c2ccccc2n2c(SC)nnc12

Standard InChI:  InChI=1S/C13H14N4OS/c1-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19-2/h4-7H,3,8H2,1-2H3

Standard InChI Key:  QCMQLIPWNDLWDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.6883    2.5276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 18  1  0
  2 10  2  0
  3  7  1  0
  3  8  1  0
  3 11  1  0
  4  7  1  0
  4 10  1  0
  4 14  1  0
  5  6  1  0
  5  7  2  0
  6 11  2  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
  9 13  1  0
 12 15  2  0
 13 16  2  0
 14 17  1  0
 15 16  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1995718

   1-Methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

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: 274.35

Molecular Weight (Monoisotopic): 274.0888

AlogP: 2.18

#Rotatable Bonds: 3

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

2. Alverez CN,Park JE,Toti KS,Xia Y,Krausz KW,Rai G,Bang JK,Gonzalez FJ,Jacobson KA,Lee KS.  (2020)  Identification of a New Heterocyclic Scaffold for Inhibitors of the Polo-Box Domain of Polo-like Kinase 1.,  63  (22): [PMID:33175530] [10.1021/acs.jmedchem.0c01669]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays