ID: ALA163117

Max Phase: Preclinical

Molecular Formula: C6H10FNO2

Molecular Weight: 147.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1C[C@@H](C(=O)O)C[C@@H]1F

Standard InChI:  InChI=1S/C6H10FNO2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2,8H2,(H,9,10)/t3-,4-,5-/m0/s1

Standard InChI Key:  MMLGUKKNNZUWAE-YUPRTTJUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 147.15

Molecular Weight (Monoisotopic): 147.0696

AlogP: 0.15

#Rotatable Bonds: 1

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa: 9.22

CX LogP: -2.50

CX LogD: -2.50

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.55

Np Likeness Score: 0.46

References

1. Qiu J, Silverman RB..  (2000)  A new class of conformationally rigid analogues of 4-amino-5-halopentanoic acids, potent inactivators of gamma-aminobutyric acid aminotransferase.,  43  (4): [PMID:10691696] [10.1021/jm9904755]

2. Shen S,Doubleday PF,Weerawarna PM,Zhu W,Kelleher NL,Silverman RB.  (2020)  Mechanism-Based Design of 3-Amino-4-Halocyclopentenecarboxylic Acids as Inactivators of GABA Aminotransferase.,  11  (10): [PMID:33062178] [10.1021/acsmedchemlett.9b00672]

Source

Source(1):

• Scientific Literature