N-((5R,7S)-5,7-dimethyl-3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide

ID: ALA4514205

PubChem CID: 124120230

Max Phase: Preclinical

Molecular Formula: C17H18N4OS2

Molecular Weight: 358.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N[C@H]2C

Standard InChI:  InChI=1S/C17H18N4OS2/c1-8-6-11-14(17-21-12-7-18-5-4-13(12)23-17)16(20-10(3)22)24-15(11)9(2)19-8/h4-5,7-9,19H,6H2,1-3H3,(H,20,22)/t8-,9+/m1/s1

Standard InChI Key:  LEAHJAIHLLRHKK-BDAKNGLRSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   33.3027  -13.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1079  -13.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0278  -13.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7714  -14.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0477  -15.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5871  -15.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0890  -16.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8601  -16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4824  -16.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3376  -17.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5665  -17.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9402  -17.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4218  -18.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2517  -16.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8330  -15.4448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.7686  -15.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2668  -15.2675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4957  -15.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5228  -16.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8250  -16.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1053  -16.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0807  -15.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7785  -15.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3081  -16.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
  7 12  1  0
 11 13  1  6
  9 14  1  6
  8 15  1  0
  5 15  1  0
  6 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 20 21  2  0
 22 21  1  0
 23 22  2  0
 18 23  1  0
 19 24  1  0
 16 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514205

   ---

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: 358.49

Molecular Weight (Monoisotopic): 358.0922

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 66.91

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 8.58

CX LogP: 2.55

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Patent Bioactivity Data