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

ID: ALA5175188

Cas Number: 154-08-5

PubChem CID: 9577

Product Number: F132401, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H11FN2O2

Molecular Weight: 222.22

Names and Identifiers

Canonical SMILES:  NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O

Standard InChI:  InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)

Standard InChI Key:  INPQIVHQSQUEAJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0619   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    2.6379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5175188

   5-Fluorotryptophan

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: 222.22

Molecular Weight (Monoisotopic): 222.0805

AlogP: 1.26

#Rotatable Bonds: 3

Polar Surface Area: 79.11

Molecular Species: ZWITTERION

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.12

CX Basic pKa: 9.40

CX LogP: -0.94

CX LogD: -0.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.20

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