SID103076156

ID: ALA2138570

PubChem CID: 49790968

Max Phase: Preclinical

Molecular Formula: C14H13ClN4O2S

Molecular Weight: 336.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCNc1nc(Oc2cncc(Cl)c2)c2sccc2n1

Standard InChI:  InChI=1S/C14H13ClN4O2S/c1-20-4-3-17-14-18-11-2-5-22-12(11)13(19-14)21-10-6-9(15)7-16-8-10/h2,5-8H,3-4H2,1H3,(H,17,18,19)

Standard InChI Key:  DPYYBSWDHJHMLK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.9323   -3.1786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   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
   -3.6187    1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -6.0231    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
   -1.0028   -1.5132    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
   -2.3155    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
   -2.2935   -3.7700    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
   -3.5944   -3.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -5.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -5.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801    5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  9  1  0
  2 15  1  0
  3 10  1  0
  3 14  1  0
  4 21  1  0
  4 22  1  0
  5 10  1  0
  5 12  2  0
  6 11  2  0
  6 12  1  0
  7 12  1  0
  7 20  1  0
  8 17  1  0
  8 19  2  0
  9 10  2  0
  9 11  1  0
 11 13  1  0
 13 15  2  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 18 19  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2138570

   4-(5-chloropyridin-3-yl)oxy-N-(2-methoxyethyl)thieno[3,2-d]pyrimidin-2-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: 336.80

Molecular Weight (Monoisotopic): 336.0448

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 69.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays