2-(2-(3-(Isopropylamino)propanamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-N-(2-methoxyethyl)benzo[d]thiazole-5-carboxamide

ID: ALA4514150

PubChem CID: 124111898

Max Phase: Preclinical

Molecular Formula: C24H31N5O3S2

Molecular Weight: 501.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNC(=O)c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1

Standard InChI:  InChI=1S/C24H31N5O3S2/c1-14(2)26-9-7-20(30)29-24-21(16-6-8-25-13-19(16)34-24)23-28-17-12-15(4-5-18(17)33-23)22(31)27-10-11-32-3/h4-5,12,14,25-26H,6-11,13H2,1-3H3,(H,27,31)(H,29,30)

Standard InChI Key:  VBTBIMRZYRGYQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.7678  -13.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7867  -13.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724  -13.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057  -13.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913  -13.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754  -14.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437  -12.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058  -11.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
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 30 31  1  0
 31 32  1  0
 31 33  1  0
 27 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514150

   ---

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: 501.68

Molecular Weight (Monoisotopic): 501.1868

AlogP: 3.37

#Rotatable Bonds: 10

Polar Surface Area: 104.38

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa: 9.70

CX LogP: 2.25

CX LogD: -0.80

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.94

References

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

Source

Source(1):

• Patent Bioactivity Data