SID7975781

ID: ALA3190926

PubChem CID: 1577713

Max Phase: Preclinical

Molecular Formula: C18H16N4OS

Molecular Weight: 336.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc1

Standard InChI:  InChI=1S/C18H16N4OS/c1-13-5-7-15(8-6-13)21-11-20-18-22(12-21)17(23)16(24-18)10-14-4-2-3-9-19-14/h2-10H,11-12H2,1H3/b16-10-

Standard InChI Key:  ZHUPCSQDXOASKM-YBEGLDIGSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -2.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2  8  2  0
  3  7  1  0
  3  8  1  0
  3 10  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5  7  2  0
  5 11  1  0
  6 14  1  0
  6 21  2  0
  8  9  1  0
  9 13  2  0
 12 15  2  0
 12 16  1  0
 13 14  1  0
 14 19  2  0
 15 17  1  0
 16 18  2  0
 17 20  2  0
 18 20  1  0
 19 22  1  0
 20 24  1  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3190926

   (7Z)-3-(4-methylphenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-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: 336.42

Molecular Weight (Monoisotopic): 336.1045

AlogP: 1.50

#Rotatable Bonds: 2

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.17

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays