(2S)-2-(4-fluorophenyl)-N-(4-(methylsulfonyl)chroman-3-yl)propanamide

ID: ALA4556629

PubChem CID: 134521675

Max Phase: Preclinical

Molecular Formula: C19H20FNO4S

Molecular Weight: 377.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](C(=O)NC1COc2ccccc2C1S(C)(=O)=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H20FNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18H,11H2,1-2H3,(H,21,22)/t12-,16?,18?/m0/s1

Standard InChI Key:  DKLUNKKXISSMIY-KIAYWQFFSA-N

Molfile:  

 
     RDKit          2D

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   37.7848  -10.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3803  -10.7927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.1973  -10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7792  -13.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4888  -12.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4860  -12.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7774  -11.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0711  -12.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0752  -12.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3753  -11.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6668  -12.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6627  -12.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3671  -13.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9617  -11.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2514  -12.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5463  -11.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2462  -12.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8360  -11.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5515  -10.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2650  -10.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2706   -9.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5650   -9.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8523   -9.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8502  -10.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5691   -8.3251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6754  -10.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  2  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  2 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556629

   ---

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: 377.44

Molecular Weight (Monoisotopic): 377.1097

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -0.63

References

1. Vázquez-Villa H, Trabanco AA..  (2019)  Progress toward allosteric ligands of metabotropic glutamate 7 (mGlu7) receptor: 2008-present.,  10  (2): [PMID:30881607] [10.1039/C8MD00524A]

Source

Source(1):

• Scientific Literature