SID24817099

ID: ALA1604780

Cas Number: 315695-11-5

PubChem CID: 1632766

Max Phase: Preclinical

Molecular Formula: C14H18N4O2S2

Molecular Weight: 338.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

Standard InChI:  InChI=1S/C14H18N4O2S2/c15-12-11-8-3-1-2-4-9(8)22-13(11)18-14(17-12)21-7-10(20)16-5-6-19/h19H,1-7H2,(H,16,20)(H2,15,17,18)

Standard InChI Key:  PUSAIAKNQUSGOL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.5165   -1.5252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -1.6827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -2.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    0.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -1.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 12  1  0
  2 14  1  0
  2 19  1  0
  3 20  2  0
  4 22  1  0
  5 10  1  0
  5 14  2  0
  6 13  2  0
  6 14  1  0
  7 13  1  0
  8 20  1  0
  8 21  1  0
  9 10  2  0
  9 11  1  0
  9 13  1  0
 11 12  2  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604780

   2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide

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: 338.46

Molecular Weight (Monoisotopic): 338.0871

AlogP: 1.35

#Rotatable Bonds: 5

Polar Surface Area: 101.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.47

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays