ID: ALA5273374

Max Phase: Preclinical

Molecular Formula: C18H29BBrCl2NO2

Molecular Weight: 373.15

Representations

Canonical SMILES:  CC1(C)OB(c2ccc(C[N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-]

Standard InChI:  InChI=1S/C18H29BCl2NO2.BrH/c1-17(2)18(3,4)24-19(23-17)16-8-6-15(7-9-16)14-22(5,12-10-20)13-11-21;/h6-9H,10-14H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  ICXQUZXNIQOHPO-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.15

Molecular Weight (Monoisotopic): 372.1663

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. Wang P, Gong Q, Hu J, Li X, Zhang X..  (2021)  Reactive Oxygen Species (ROS)-Responsive Prodrugs, Probes, and Theranostic Prodrugs: Applications in the ROS-Related Diseases.,  64  (1.0): [PMID:33356214] [10.1021/acs.jmedchem.0c01704]

2. Maslah H, Skarbek C, Pethe S, Labruère R..  (2020)  Anticancer boron-containing prodrugs responsive to oxidative stress from the tumor microenvironment.,  207  [PMID:32858470] [10.1016/j.ejmech.2020.112670]

Source

Source(1):

• Scientific Literature