ID: ALA3612838

Max Phase: Preclinical

Molecular Formula: C16H26BN3O6

Molecular Weight: 367.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OB(CNc2ccn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)n2)OC1(C)C

Standard InChI:  InChI=1S/C16H26BN3O6/c1-15(2)16(3,4)26-17(25-15)9-18-12-5-6-20(14(23)19-12)13-7-10(22)11(8-21)24-13/h5-6,10-11,13,21-22H,7-9H2,1-4H3,(H,18,19,23)/t10-,11-,13-/m1/s1

Standard InChI Key:  DMPHACJQGITGPI-NQBHXWOUSA-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: 367.21

Molecular Weight (Monoisotopic): 367.1915

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. Nizioł J, Uram Ł, Szuster M, Sekuła J, Ruman T..  (2015)  Biological activity of N(4)-boronated derivatives of 2'-deoxycytidine, potential agents for boron-neutron capture therapy.,  23  (19): [PMID:26344594] [10.1016/j.bmc.2015.08.026]

Source

Source(1):

• Scientific Literature