ID: ALA1812662

Max Phase: Preclinical

Molecular Formula: C7H16BNO4

Molecular Weight: 189.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(N)(CCCCB(O)O)C(=O)O

Standard InChI:  InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)

Standard InChI Key:  VJCNFQNUKLFMMR-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: 189.02

Molecular Weight (Monoisotopic): 189.1172

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. Golebiowski A, Paul Beckett R, Van Zandt M, Ji MK, Whitehouse D, Ryder TR, Jagdmann E, Andreoli M, Mazur A, Padmanilayam M, Cousido-Siah A, Mitschler A, Ruiz FX, Podjarny A, Schroeter H..  (2013)  2-Substituted-2-amino-6-boronohexanoic acids as arginase inhibitors.,  23  (7): [PMID:23453840] [10.1016/j.bmcl.2013.02.024]

3. 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