4-(Benzo[b]thiophen-3-yl)-2-methyl-5-oxo-N-(o-tolyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

ID: ALA4476349

PubChem CID: 155538420

Max Phase: Preclinical

Molecular Formula: C26H24N2O2S

Molecular Weight: 428.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccccc2C)C(c2csc3ccccc23)C2=C(CCCC2=O)N1

Standard InChI:  InChI=1S/C26H24N2O2S/c1-15-8-3-5-10-19(15)28-26(30)23-16(2)27-20-11-7-12-21(29)25(20)24(23)18-14-31-22-13-6-4-9-17(18)22/h3-6,8-10,13-14,24,27H,7,11-12H2,1-2H3,(H,28,30)

Standard InChI Key:  BGRZUHOAWVKGNV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.0410  -27.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6359  -25.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.3813  -26.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4532  -25.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7024  -26.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4967  -26.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0426  -26.1814    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:

   

   ALA4476349

   ---

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: 428.56

Molecular Weight (Monoisotopic): 428.1558

AlogP: 5.82

#Rotatable Bonds: 3

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: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.58

References

1. Ulven ER, Quon T, Sergeev E, Barki N, Brvar M, Hudson BD, Dutta P, Hansen AH, Bielefeldt LØ, Tobin AB, McKenzie CJ, Milligan G, Ulven T..  (2020)  Structure-Activity Relationship Studies of Tetrahydroquinolone Free Fatty Acid Receptor 3 Modulators.,  63  (7): [PMID:32141297] [10.1021/acs.jmedchem.9b02036]

Source

Source(1):

• Scientific Literature