ID: ALA2326085

Max Phase: Preclinical

Molecular Formula: C12H27BN2O4

Molecular Weight: 274.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O

Standard InChI:  InChI=1S/C12H27BN2O4/c1-3-15(4-2)10-8-12(14,11(16)17)7-5-6-9-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17)/t12-/m1/s1

Standard InChI Key:  PTSLRKWVFCQFLK-GFCCVEGCSA-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: 274.17

Molecular Weight (Monoisotopic): 274.2064

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. Van Zandt MC, Whitehouse DL, Golebiowski A, Ji MK, Zhang M, Beckett RP, Jagdmann GE, Ryder TR, Sheeler R, Andreoli M, Conway B, Mahboubi K, D'Angelo G, Mitschler A, Cousido-Siah A, Ruiz FX, Howard EI, Podjarny AD, Schroeter H..  (2013)  Discovery of (R)-2-amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic acid and congeners as highly potent inhibitors of human arginases I and II for treatment of myocardial reperfusion injury.,  56  (6): [PMID:23472952] [10.1021/jm400014c]

Source

Source(1):

• Scientific Literature