6-(3-Chlorobenzyl)-2-(2-fluorobenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

ID: ALA4551716

PubChem CID: 155555709

Max Phase: Preclinical

Molecular Formula: C22H19ClFN3O2S

Molecular Weight: 443.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(Cc1cccc(Cl)c1)C2

Standard InChI:  InChI=1S/C22H19ClFN3O2S/c23-14-5-3-4-13(10-14)11-27-9-8-16-18(12-27)30-22(19(16)20(25)28)26-21(29)15-6-1-2-7-17(15)24/h1-7,10H,8-9,11-12H2,(H2,25,28)(H,26,29)

Standard InChI Key:  CCPBUPUGQWXMOS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.8498   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8498   -3.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5592   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5592   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2686   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2731   -3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0524   -3.6734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.5272   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0452   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3485   -3.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7651   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5864   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3563   -4.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2935   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7392   -0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0960   -1.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1432   -3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4344   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4352   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7272   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0196   -2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0245   -3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7330   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9955   -4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8160   -4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2236   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8046   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9854   -2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5691   -2.2942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.7254   -1.3953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 12 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 12  1  0
 28 29  1  0
 20 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4551716

   ---

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: 443.93

Molecular Weight (Monoisotopic): 443.0871

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 75.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 5.92

CX LogP: 5.10

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -2.46

References

1. Wang G, Zhao Y, Liu Y, Sun D, Zhen Y, Liu J, Fu L, Zhang L, Ouyang L..  (2020)  Discovery of a Novel Dual-Target Inhibitor of ERK1 and ERK5 That Induces Regulated Cell Death to Overcome Compensatory Mechanism in Specific Tumor Types.,  63  (8): [PMID:32078308] [10.1021/acs.jmedchem.9b01896]

Source

Source(1):

• Scientific Literature