3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

ID: ALA4780986

Cas Number: 185430-52-8

PubChem CID: 704064

Max Phase: Preclinical

Molecular Formula: C11H13N3O2S

Molecular Weight: 251.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCc1cc(C)nc2sc(C(N)=O)c(N)c12

Standard InChI:  InChI=1S/C11H13N3O2S/c1-5-3-6(4-16-2)7-8(12)9(10(13)15)17-11(7)14-5/h3H,4,12H2,1-2H3,(H2,13,15)

Standard InChI Key:  IHMBNOOUSWWUFM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   39.0587   -3.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0575   -4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7656   -5.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7638   -3.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4724   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4727   -4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2513   -5.0216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.7323   -4.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2509   -3.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5495   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9584   -5.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9579   -3.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5032   -2.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7613   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4678   -2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4654   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3495   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780986

   3-Amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 251.31

Molecular Weight (Monoisotopic): 251.0728

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 91.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.62

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -1.78

References

1.  (2019)  Compounds for treatment of hypoproliferative disorders, 

Source

Source(1):

• Patent Bioactivity Data