ID: ALA398251

Max Phase: Preclinical

Molecular Formula: C6H8INO2

Molecular Weight: 253.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1(C(=O)O)CC(=C[123I])C1

Standard InChI:  InChI=1S/C6H8INO2/c7-3-4-1-6(8,2-4)5(9)10/h3H,1-2,8H2,(H,9,10)/b4-3-/i7-4

Standard InChI Key:  WTBIBVOMRBJGEE-HQJUANBESA-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: 253.04

Molecular Weight (Monoisotopic): 252.9600

AlogP: 0.88

#Rotatable Bonds: 1

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.22

CX Basic pKa: 9.41

CX LogP: -1.77

CX LogD: -1.77

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.68

Np Likeness Score: 1.03

References

1. Yu W, Williams L, Malveaux E, Camp VM, Olson JJ, Goodman MM..  (2008)  Synthesis and evaluation of [123I] labeled iodovinyl amino acids syn-, anti-1-amino-3-[2-iodoethenyl]-cyclobutane-1-carboxylic acid, and 1-amino-3-iodomethylene-cyclobutane-1-carboxylic acid as potential SPECT brain tumor imaging agents.,  18  (4): [PMID:18258425] [10.1016/j.bmcl.2008.01.035]

Source

Source(1):

• Scientific Literature