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

ID: ALA4514347

PubChem CID: 145201757

Max Phase: Preclinical

Molecular Formula: C22H24N6OS3

Molecular Weight: 484.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1

Standard InChI:  InChI=1S/C22H24N6OS3/c1-12-17(30-13(2)26-12)10-25-8-5-19(29)28-22-20(14-3-6-24-11-18(14)32-22)21-27-15-9-23-7-4-16(15)31-21/h4,7,9,24-25H,3,5-6,8,10-11H2,1-2H3,(H,28,29)

Standard InChI Key:  GRCFRTCPLTYGFR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   13.8620  -15.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202  -16.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206  -14.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698  -15.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494  -15.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987  -15.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783  -15.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488  -16.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873  -15.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227  -14.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914  -14.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762  -13.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576  -15.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224  -14.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8514  -14.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7678  -13.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7303  -14.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877  -15.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2087  -16.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535  -16.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6660  -15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8663  -14.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2393  -15.6792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7580  -12.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7181  -12.0201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3666  -10.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2142  -10.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6189   -9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1994   -8.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3866   -8.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9735   -9.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8422  -11.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
  1 14  1  0
 14 15  1  0
 16 15  2  0
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 18 17  2  0
 19 18  1  0
 19 20  1  0
 21 20  1  0
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 17 22  1  0
 18 23  1  0
 15 23  1  0
 16 24  1  0
 25 24  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 28 29  2  0
 30 29  1  0
 31 30  2  0
 26 31  1  0
 27 32  1  0
 24 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514347

   ---

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: 484.68

Molecular Weight (Monoisotopic): 484.1174

AlogP: 4.26

#Rotatable Bonds: 7

Polar Surface Area: 91.83

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: 8.75

CX LogP: 2.35

CX LogD: 0.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -2.05

References

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

Source

Source(1):

• Patent Bioactivity Data