ID: ALA345496

Max Phase: Preclinical

Molecular Formula: C8H14FN3O7

Molecular Weight: 283.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C4H6FNO4.C4H8N2O3/c5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h1-2H,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t;2-/m.0/s1

Standard InChI Key:  HGTOXLADHMCQSV-WNQIDUERSA-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: 283.21

Molecular Weight (Monoisotopic): 283.0816

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Stern AM, Foxman BM, Tashjian AH, Abeles RH..  (1982)  DL-threo-beta-Fluoroaspartate and DL-threo-beta-fluoroasparagine: selective cytotoxic agents for mammalian cells in culture.,  25  (5): [PMID:7086840] [10.1021/jm00347a013]

Source

Source(1):

• Scientific Literature