ID: ALA398546

Max Phase: Preclinical

Molecular Formula: C7H10INO2

Molecular Weight: 267.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@]1(C(=O)O)C[C@@H](/C=C/[123I])C1

Standard InChI:  InChI=1S/C7H10INO2/c8-2-1-5-3-7(9,4-5)6(10)11/h1-2,5H,3-4,9H2,(H,10,11)/b2-1+/t5-,7-/i8-4

Standard InChI Key:  TZPNUMPQGJVQCE-WKYWQPBBSA-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: 267.07

Molecular Weight (Monoisotopic): 266.9756

AlogP: 1.13

#Rotatable Bonds: 2

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: 1.38

CX Basic pKa: 9.55

CX LogP: -1.28

CX LogD: -1.28

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.74

Np Likeness Score: 1.10

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