SID103061628

ID: ALA3188649

PubChem CID: 49787099

Max Phase: Preclinical

Molecular Formula: C19H18N6OS

Molecular Weight: 378.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc2sc(Nc3cccc(N4CCNCC4)c3)nn12

Standard InChI:  InChI=1S/C19H18N6OS/c26-17-15-6-1-2-7-16(15)22-19-25(17)23-18(27-19)21-13-4-3-5-14(12-13)24-10-8-20-9-11-24/h1-7,12,20H,8-11H2,(H,21,23)

Standard InChI Key:  NQKCKZPJFCEUKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.4661   -5.9101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -4.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -4.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -6.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -5.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792   -2.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -4.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -5.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535   -4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -3.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562   -4.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 13  1  0
  2 10  2  0
  3  4  1  0
  3  9  1  0
  3 10  1  0
  4 13  2  0
  5  9  2  0
  5 12  1  0
  6 13  1  0
  6 16  1  0
  7 17  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 11  1  0
 11 12  2  0
 11 14  1  0
 12 15  1  0
 14 18  2  0
 15 20  2  0
 16 19  2  0
 16 21  1  0
 17 19  1  0
 17 22  2  0
 18 20  1  0
 21 23  2  0
 22 23  1  0
 24 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188649

   2-(3-Piperazin-1-ylanilino)-[1,3,4]thiadiazolo[2,3-b]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: 378.46

Molecular Weight (Monoisotopic): 378.1263

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 74.56

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 3.53

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -2.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays