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

ID: ALA4514401

PubChem CID: 124120383

Max Phase: Preclinical

Molecular Formula: C20H23N5OS2

Molecular Weight: 413.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CC1NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2

Standard InChI:  InChI=1S/C20H23N5OS2/c1-11-8-13(11)23-7-4-17(26)25-20-18(12-2-5-22-10-16(12)28-20)19-24-14-9-21-6-3-15(14)27-19/h3,6,9,11,13,22-23H,2,4-5,7-8,10H2,1H3,(H,25,26)

Standard InChI Key:  NTOXORSDGIDRIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.8151  -11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8014  -10.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758  -10.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638   -8.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7387   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -7.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5620   -8.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -6.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7842  -12.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365  -12.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644  -13.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8379  -14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4972  -15.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3177  -15.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7832  -16.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3872  -17.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381  -17.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1124  -16.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9373  -14.2481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9643  -13.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8741  -14.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8378  -13.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4873  -12.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2966  -11.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4273  -12.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7967  -13.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9848  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199  -12.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  0
  6  7  1  0
  5  7  1  0
  6  8  1  0
  1  9  2  0
  1 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 13 18  1  0
 14 19  1  0
 11 19  1  0
 12 20  1  0
 21 20  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 24 25  2  0
 26 25  1  0
 27 26  2  0
 22 27  1  0
 23 28  1  0
 20 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514401

   ---

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: 413.57

Molecular Weight (Monoisotopic): 413.1344

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 78.94

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.55

CX Basic pKa: 9.51

CX LogP: 2.15

CX LogD: -0.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.52

References

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

Source

Source(1):

• Patent Bioactivity Data