6-((2-Chlorophenyl)carbamothioyl)-2-(pyrimidine-4-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

ID: ALA4514496

PubChem CID: 155539235

Max Phase: Preclinical

Molecular Formula: C20H17ClN6O2S2

Molecular Weight: 472.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(NC(=O)c2ccncn2)sc2c1CCN(C(=S)Nc1ccccc1Cl)C2

Standard InChI:  InChI=1S/C20H17ClN6O2S2/c21-12-3-1-2-4-13(12)25-20(30)27-8-6-11-15(9-27)31-19(16(11)17(22)28)26-18(29)14-5-7-23-10-24-14/h1-5,7,10H,6,8-9H2,(H2,22,28)(H,25,30)(H,26,29)

Standard InChI Key:  AKQZGHMVTUJLJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   30.9253  -21.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9253  -22.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6347  -22.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6347  -21.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3441  -21.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3486  -22.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1279  -22.6422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.6027  -21.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1207  -21.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4240  -21.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8406  -22.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6619  -22.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4318  -23.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3690  -20.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8147  -19.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1715  -20.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2187  -22.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0710  -23.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8915  -23.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2991  -22.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8801  -21.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0609  -21.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5099  -22.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8033  -22.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0960  -22.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3899  -22.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3917  -23.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1055  -24.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8087  -23.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0951  -21.5874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.2209  -23.6262    0.0000 S   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
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  1  0
 17 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514496

   ---

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: 472.98

Molecular Weight (Monoisotopic): 472.0543

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 113.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.38

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