3-(2-methoxyethylamino)-N-(3-(thiazolo[5,4-d]pyrimidin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide

ID: ALA4513290

PubChem CID: 124120189

Max Phase: Preclinical

Molecular Formula: C18H22N6O2S2

Molecular Weight: 418.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3cncnc3s1)CCNC2

Standard InChI:  InChI=1S/C18H22N6O2S2/c1-26-7-6-19-5-3-14(25)24-18-15(11-2-4-20-9-13(11)27-18)17-23-12-8-21-10-22-16(12)28-17/h8,10,19-20H,2-7,9H2,1H3,(H,24,25)

Standard InChI Key:  TVGYQXFKNGLCOD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   24.4897  -12.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795  -11.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0462  -12.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3976  -11.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8466  -12.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7095  -13.5851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7417  -10.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6896   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6067  -12.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2583  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0809  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4911   -9.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4064  -11.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9667  -14.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5392  -14.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9620  -13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1942  -11.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2548  -13.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2554  -14.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4959  -11.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2607  -12.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1551  -10.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5419  -15.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8355  -16.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8381  -16.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1317  -17.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1343  -18.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279  -18.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  5  2  0
  7 20  1  0
  8 22  1  0
  3 16  2  0
 20 13  1  0
  4 22  2  0
  2  1  1  0
 13  9  2  0
  5  3  1  0
 18 19  1  0
  5 10  1  0
 10  2  1  0
 11  1  1  0
 11 21  1  0
 18 16  1  0
 19 15  1  0
  3 13  1  0
 17  7  2  0
 16  6  1  0
 21  6  1  0
 17  9  1  0
 12  8  2  0
  7 12  1  0
  4 17  1  0
 19 14  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513290

   ---

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: 418.55

Molecular Weight (Monoisotopic): 418.1246

AlogP: 2.03

#Rotatable Bonds: 8

Polar Surface Area: 101.06

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.48

CX Basic pKa: 9.04

CX LogP: 1.02

CX LogD: -1.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.93

References

1.  (2018)  Compounds for the modulation of myc activity, 

Source

Source(1):

• Patent Bioactivity Data