SID124754729

ID: ALA2136883

PubChem CID: 50985850

Max Phase: Preclinical

Molecular Formula: C17H17N3O3S

Molecular Weight: 343.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc2nc(OCc3cccnc3)cc(C)c2c1N

Standard InChI:  InChI=1S/C17H17N3O3S/c1-3-22-17(21)15-14(18)13-10(2)7-12(20-16(13)24-15)23-9-11-5-4-6-19-8-11/h4-8H,3,9,18H2,1-2H3

Standard InChI Key:  IPRZDKJBCFSUGK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  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
   -3.6217    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.9930    0.0000 O   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
    2.0907   -2.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    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
    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
    4.0872    0.0382    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
   -0.9991   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 11  1  0
  2 13  1  0
  2 17  1  0
  3 14  1  0
  3 19  1  0
  4 14  2  0
  5  9  2  0
  5 13  1  0
  6 10  1  0
  7 20  2  0
  7 24  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
 10 11  2  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 15  2  0
 17 18  1  0
 18 20  1  0
 18 21  2  0
 19 23  1  0
 21 22  1  0
 22 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2136883

   Ethyl 3-amino-4-methyl-6-(pyridin-3-ylmethoxy)thieno[2,3-b]pyridine-2-carboxylate

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: 343.41

Molecular Weight (Monoisotopic): 343.0991

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 87.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays