N,N,N-Trimethyl-2-(2'-amino-4',5',-dihydroxyphenyl)-ethylammonium Bromide Hydrobromide

ID: ALA3273182

PubChem CID: 90678005

Max Phase: Preclinical

Molecular Formula: C11H20Br2N2O2

Molecular Weight: 211.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-]

Standard InChI:  InChI=1S/C11H18N2O2.2BrH/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12;;/h6-7H,4-5,12H2,1-3H3,(H-,14,15);2*1H

Standard InChI Key:  CBGUEOFGRWFLRB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.0622   -5.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -6.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -6.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -6.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -6.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -4.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4550   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -4.6015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -5.7110    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  12   1  16  -1
M  END

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

Calculated Properties

Molecular Weight: 211.28

Molecular Weight (Monoisotopic): 211.1441

AlogP: 0.93

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.85

CX Basic pKa: 4.41

CX LogP: -3.40

CX LogD: -3.24

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: 1.29

References

1. Borchardt RT, Smissman EE, Nerland D, Reid JR..  (1976)  Catechol O-methyltransferase. 7. Affinity labeling with the oxidation products of 6-aminodopamine.,  19  (1): [PMID:1246049] [10.1021/jm00223a007]

Source

Source(1):

• Scientific Literature