N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(sec-butylamino)propanamide

ID: ALA4514208

PubChem CID: 124111658

Max Phase: Preclinical

Molecular Formula: C24H32N4OS2

Molecular Weight: 456.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2

Standard InChI:  InChI=1S/C24H32N4OS2/c1-5-16(4)25-12-10-21(29)27-24-22(23-26-18-8-6-7-9-19(18)30-23)17-11-13-28(15(2)3)14-20(17)31-24/h6-9,15-16,25H,5,10-14H2,1-4H3,(H,27,29)

Standard InChI Key:  UDWAUOLZSLSJDW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.3795   -7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9252   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -3.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436   -6.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3318   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8236   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2406   -7.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4039   -6.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8352   -6.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2283   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288   -7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166   -6.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557   -7.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514208

   ---

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: 456.68

Molecular Weight (Monoisotopic): 456.2018

AlogP: 5.51

#Rotatable Bonds: 8

Polar Surface Area: 57.26

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.62

CX Basic pKa: 9.82

CX LogP: 4.85

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -2.15

References

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

Source

Source(1):

• Patent Bioactivity Data