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

ID: ALA4514141

PubChem CID: 124120188

Max Phase: Preclinical

Molecular Formula: C19H22ClN5O2S2

Molecular Weight: 452.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3cnc(Cl)cc3s1)CCNC2

Standard InChI:  InChI=1S/C19H22ClN5O2S2/c1-27-7-6-21-5-3-16(26)25-19-17(11-2-4-22-10-14(11)29-19)18-24-12-9-23-15(20)8-13(12)28-18/h8-9,21-22H,2-7,10H2,1H3,(H,25,26)

Standard InChI Key:  CVUDRVZSAWYXKU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.2350   -4.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8206   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9994   -3.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5919   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7915   -4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1517   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3478   -3.8527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9394   -3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4828   -2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2363   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4348   -1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8963   -2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1429   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2370   -2.8661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7072   -5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4548   -5.3511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.0019   -4.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8221   -4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0001   -5.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0007   -6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2845   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2851   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5689   -7.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7120   -6.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5680   -8.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8599   -9.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8590   -9.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1508  -10.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1801   -0.8009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  2  0
 13  8  1  0
  9 14  1  0
 14  6  1  0
  5 15  2  0
 15 16  1  0
 17 16  1  0
 17  4  2  0
 18 17  1  0
 18  1  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514141

   ---

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: 452.01

Molecular Weight (Monoisotopic): 451.0903

AlogP: 3.28

#Rotatable Bonds: 8

Polar Surface Area: 88.17

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: 9.13

CX LogP: 2.18

CX LogD: -0.36

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.88

References

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

Source

Source(1):

• Patent Bioactivity Data