SID24826058

ID: ALA1423660

Cas Number: 745021-88-9

PubChem CID: 2100093

Max Phase: Preclinical

Molecular Formula: C16H17N3O2S

Molecular Weight: 315.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNc2ncnc3sccc23)cc1OC

Standard InChI:  InChI=1S/C16H17N3O2S/c1-20-13-4-3-11(9-14(13)21-2)5-7-17-15-12-6-8-22-16(12)19-10-18-15/h3-4,6,8-10H,5,7H2,1-2H3,(H,17,18,19)

Standard InChI Key:  HZSOEMDGVPQNDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.0297   -0.9387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    5.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    0.1412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 11  1  0
  2 12  1  0
  2 21  1  0
  3 15  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 17  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 12 15  1  0
 12 16  2  0
 13 16  1  0
 13 18  1  0
 13 19  2  0
 15 20  2  0
 17 18  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1423660

   N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

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: 315.40

Molecular Weight (Monoisotopic): 315.1041

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays