[123I]-6-Iododopamine bromide

ID: ALA3274947

PubChem CID: 90678838

Max Phase: Preclinical

Molecular Formula: C8H11BrINO2

Molecular Weight: 279.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.NCCc1cc(O)c(O)cc1[123I]

Standard InChI:  InChI=1S/C8H10INO2.BrH/c9-6-4-8(12)7(11)3-5(6)1-2-10;/h3-4,11-12H,1-2,10H2;1H/i9-4;

Standard InChI Key:  QKNLACLEJHHGIC-JZXKKTDRSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.9589  -12.4929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4203  -11.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203  -12.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260  -11.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260  -13.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400  -11.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145  -11.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400  -12.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104  -13.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490  -11.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375  -11.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470  -13.0888    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  2  1  0
  5  3  1  0
  6  4  2  0
  7  2  1  0
  8  6  1  0
  9  3  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
  5  8  2  0
  8 13  1  0
M  ISO  1  13 123
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: 279.08

Molecular Weight (Monoisotopic): 278.9756

AlogP: 1.20

#Rotatable Bonds: 2

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: 9.86

CX LogP: 0.82

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: 0.69

References

1. Fowler JS, MacGregor RR, Wolf AP, Atkins HL, Ansari AN..  (1976)  Radiopharmaceuticals. 16. Halogenated dopamine analogs. Synthesis and radiolabeling of 6-iododopamine and tissue distribution studies in animals.,  19  (3): [PMID:1255658] [10.1021/jm00225a002]

Source

Source(1):

• Scientific Literature