N,N'-(4,4'-methylenebis(2-methyl-4,1-phenylene))dithiophene-2-carboxamide

ID: ALA4878165

PubChem CID: 1377411

Max Phase: Preclinical

Molecular Formula: C25H22N2O2S2

Molecular Weight: 446.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1

Standard InChI:  InChI=1S/C25H22N2O2S2/c1-16-13-18(7-9-20(16)26-24(28)22-5-3-11-30-22)15-19-8-10-21(17(2)14-19)27-25(29)23-6-4-12-31-23/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)

Standard InChI Key:  DJZVKXZUNBYXNG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.7272  -20.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2618  -21.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878165

   Cambridge id 5272675

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: 446.60

Molecular Weight (Monoisotopic): 446.1123

AlogP: 6.52

#Rotatable Bonds: 6

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.10

CX LogD: 7.10

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.22

References

1.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

2.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data