(E)-1-(4-(((1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)amino)phenyl)-3-(thiophen-2-yl)prop-2-en-1-one

ID: ALA4535268

PubChem CID: 155547875

Max Phase: Preclinical

Molecular Formula: C23H19ClN4OS

Molecular Weight: 434.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccs1)c1ccc(NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1

Standard InChI:  InChI=1S/C23H19ClN4OS/c24-19-7-3-17(4-8-19)15-28-16-21(26-27-28)14-25-20-9-5-18(6-10-20)23(29)12-11-22-2-1-13-30-22/h1-13,16,25H,14-15H2/b12-11+

Standard InChI Key:  DEVIWRYNPGASSN-VAWYXSNFSA-N

Molfile:  

 
     RDKit          2D

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   23.5268  -13.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2676  -13.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9542  -13.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4724  -12.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6909  -13.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8294  -14.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6454  -14.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0130  -13.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4234  -13.3223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8178  -13.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1145  -15.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8233  -14.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6868  -15.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683  -14.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9564  -15.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3726  -16.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1799  -15.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2593  -15.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4992  -14.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1327  -15.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6550  -16.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8355  -15.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578  -16.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997  -17.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5235  -17.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0011  -16.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2220  -18.0347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
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 20 21  1  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 27 30  1  0
 18 23  1  0
 17 21  1  0
 16 17  1  0
 13 16  1  0
  1 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535268

   ---

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: 434.95

Molecular Weight (Monoisotopic): 434.0968

AlogP: 5.55

#Rotatable Bonds: 8

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -2.11

References

1.  (2016)  7  (8): [10.1039/C6MD00169F]

Source

Source(1):

• Scientific Literature