N-(4-boronobenzyl)-2-chloro-N-(2-chloroethyl)-N-methylethan-1-aminium Bromide

ID: ALA5270245

Max Phase: Preclinical

Molecular Formula: C12H19BBrCl2NO2

Molecular Weight: 291.01

Names and Identifiers

Canonical SMILES:  C[N+](CCCl)(CCCl)Cc1ccc(B(O)O)cc1.[Br-]

Standard InChI:  InChI=1S/C12H19BCl2NO2.BrH/c1-16(8-6-14,9-7-15)10-11-2-4-12(5-3-11)13(17)18;/h2-5,17-18H,6-10H2,1H3;1H/q+1;/p-1

Standard InChI Key:  CLDPLGQICPRPKH-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.3934   -1.8502    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -3.1297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -1.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    2.6448    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    3.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -0.1131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  5  2  1  0
  6  5  1  0
  7  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  2  0
 13 10  1  0
 13 14  1  0
 15 13  1  0
  5 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
M  CHG  2   1  -1   5   1
M  END

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

Calculated Properties

Molecular Weight: 291.01

Molecular Weight (Monoisotopic): 290.0880

AlogP: ┄

#Rotatable Bonds: ┄

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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]

Source

Source(1):

• Scientific Literature