ID: ALA4060745

Max Phase: Preclinical

Molecular Formula: C11H15BClNO4

Molecular Weight: 235.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(B(O)O)c1

Standard InChI:  InChI=1S/C11H14BNO4.ClH/c14-11(15)10-9(4-5-13-10)7-2-1-3-8(6-7)12(16)17;/h1-3,6,9-10,13,16-17H,4-5H2,(H,14,15);1H/t9-,10+;/m1./s1

Standard InChI Key:  XHYQQACLYQECIL-UXQCFNEQSA-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: 235.05

Molecular Weight (Monoisotopic): 235.1016

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. Gynther M, Proietti Silvestri I, Hansen JC, Hansen KB, Malm T, Ishchenko Y, Larsen Y, Han L, Kayser S, Auriola S, Petsalo A, Nielsen B, Pickering DS, Bunch L..  (2017)  Augmentation of Anticancer Drug Efficacy in Murine Hepatocellular Carcinoma Cells by a Peripherally Acting Competitive N-Methyl-d-aspartate (NMDA) Receptor Antagonist.,  60  (23): [PMID:29205034] [10.1021/acs.jmedchem.7b01624]

Source

Source(1):

• Scientific Literature