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

ID: ALA4513904

PubChem CID: 155539127

Max Phase: Preclinical

Molecular Formula: C18H18N4OS2

Molecular Weight: 370.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C1CNC1

Standard InChI:  InChI=1S/C18H18N4OS2/c23-16(10-7-20-8-10)22-18-15(11-5-6-19-9-14(11)25-18)17-21-12-3-1-2-4-13(12)24-17/h1-4,10,19-20H,5-9H2,(H,22,23)

Standard InChI Key:  XYDMUEIEBFAPHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.3203   -8.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3339   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3638   -6.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176   -6.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7126   -3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501   -1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -4.9321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221   -5.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -4.6181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -6.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -6.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -7.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -5.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -5.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -9.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3148  -10.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -9.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 11 12  1  0
  7 12  1  0
  8 13  1  0
  5 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 22  2  0
 23  1  1  0
 24 23  1  0
 24 25  1  0
 25  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513904

   ---

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: 370.50

Molecular Weight (Monoisotopic): 370.0922

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 66.05

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: 9.38

CX LogP: 2.32

CX LogD: -0.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.87

References

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

Source

Source(1):

• Patent Bioactivity Data