SID104224799

ID: ALA2134353

PubChem CID: 49853233

Max Phase: Preclinical

Molecular Formula: C18H20N6S2

Molecular Weight: 384.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ncnc4sccc34)CC2)c1

Standard InChI:  InChI=1S/C18H20N6S2/c1-12-9-13(2)21-15(10-12)22-18(25)24-6-4-23(5-7-24)16-14-3-8-26-17(14)20-11-19-16/h3,8-11H,4-7H2,1-2H3,(H,21,22,25)

Standard InChI Key:  YZTMRTLBFAUZDD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.2337   -0.6865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 19  1  0
  2 15  2  0
  3  9  1  0
  3 13  1  0
  3 14  1  0
  4  9  1  0
  4 18  2  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 11  2  0
  6 18  1  0
  7 15  1  0
  7 20  1  0
  8 20  2  0
  8 22  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 19  2  0
 13 17  1  0
 14 16  1  0
 20 21  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 24  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2134353

   N-(4,6-dimethylpyridin-2-yl)-4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbothioamide

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: 384.53

Molecular Weight (Monoisotopic): 384.1191

AlogP: 3.22

#Rotatable Bonds: 2

Polar Surface Area: 57.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -2.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays