2-(2-amino-4,5-dihydroxyphenyl)-N,N-dimethylethanaminium bromide hydrobromide

ID: ALA3273181

PubChem CID: 90678004

Max Phase: Preclinical

Molecular Formula: C10H18Br2N2O2

Molecular Weight: 196.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.CN(C)CCc1cc(O)c(O)cc1N

Standard InChI:  InChI=1S/C10H16N2O2.2BrH/c1-12(2)4-3-7-5-9(13)10(14)6-8(7)11;;/h5-6,13-14H,3-4,11H2,1-2H3;2*1H

Standard InChI Key:  NFSUCOXLQUJTOK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 14  0  0  0  0  0  0  0  0999 V2000
   10.6366   -5.9812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -6.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -5.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -4.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -6.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -6.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -4.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -4.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0041   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851   -3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -4.5581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  2  8  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
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: 196.25

Molecular Weight (Monoisotopic): 196.1212

AlogP: 0.78

#Rotatable Bonds: 3

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.06

CX Basic pKa: 9.07

CX LogP: 0.39

CX LogD: -0.98

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.38

Np Likeness Score: 0.56

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