ID: ALA1812663

Max Phase: Preclinical

Molecular Formula: C7H14BF2NO4

Molecular Weight: 225.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(CCCCB(O)O)(C(=O)O)C(F)F

Standard InChI:  InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)

Standard InChI Key:  QIYCLWKKKPVZJC-UHFFFAOYSA-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: 225.00

Molecular Weight (Monoisotopic): 225.0984

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. Ilies M, Di Costanzo L, Dowling DP, Thorn KJ, Christianson DW..  (2011)  Binding of α,α-disubstituted amino acids to arginase suggests new avenues for inhibitor design.,  54  (15): [PMID:21728378] [10.1021/jm200443b]

2. Xiao YC, Yu JL, Dai QQ, Li G, Li GB..  (2021)  Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores.,  64  (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691]

Source

Source(1):

• Scientific Literature