ID: ALA3274946

Max Phase: Preclinical

Molecular Formula: C8H11BrINO2

Molecular Weight: 279.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.NCCc1cc(O)c(O)cc1[131I]

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-ZKFIMABGSA-N

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

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: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

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