3-(5-fluoro-1H-indol-3-yl)propanoic acid

ID: ALA5174895

Cas Number: 7394-78-7

PubChem CID: 10899794

Product Number: P725195, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H10FNO2

Molecular Weight: 207.20

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1c[nH]c2ccc(F)cc12

Standard InChI:  InChI=1S/C11H10FNO2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4H2,(H,14,15)

Standard InChI Key:  VWGFABPQHOAUQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0487    2.6371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -2.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  8  1  0
  9  5  2  0
  9 10  1  0
  2 10  2  0
 11  8  1  0
 12 11  1  0
 13 12  1  0
 13 14  2  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5174895

   3-(5-Fluoro-1H-indol-3-yl)propanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 207.20

Molecular Weight (Monoisotopic): 207.0696

AlogP: 2.32

#Rotatable Bonds: 3

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.32

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -0.52

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature