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

ID: ALA4513912

PubChem CID: 155539170

Max Phase: Preclinical

Molecular Formula: C26H29N5O3S2

Molecular Weight: 523.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc(OC)c4)cc3s1)CCNC2

Standard InChI:  InChI=1S/C26H29N5O3S2/c1-33-12-11-27-9-7-22(32)31-26-24(18-6-8-28-15-21(18)36-26)25-30-19-4-3-16(13-20(19)35-25)17-5-10-29-23(14-17)34-2/h3-5,10,13-14,27-28H,6-9,11-12,15H2,1-2H3,(H,31,32)

Standard InChI Key:  HUNCNCHGZCSSRD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.4223  -13.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7466  -14.8523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8181   -4.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6175  -15.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513912

   ---

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: 523.68

Molecular Weight (Monoisotopic): 523.1712

AlogP: 4.31

#Rotatable Bonds: 10

Polar Surface Area: 97.40

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 9.13

CX LogP: 3.44

CX LogD: 0.90

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.71

References

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

Source

Source(1):

• Patent Bioactivity Data