ID: ALA413408

Max Phase: Preclinical

Molecular Formula: C5H8INO2

Molecular Weight: 241.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@](N)(/C=C/[131I])C(=O)O

Standard InChI:  InChI=1S/C5H8INO2/c1-5(7,2-3-6)4(8)9/h2-3H,7H2,1H3,(H,8,9)/b3-2+/t5-/m1/s1/i6+4

Standard InChI Key:  QJFSGMSZILNNTB-BSPRMXIISA-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: 241.03

Molecular Weight (Monoisotopic): 240.9600

AlogP: 0.74

#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: 1.21

CX Basic pKa: 9.17

CX LogP: -1.47

CX LogD: -1.48

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.70

Np Likeness Score: 0.83

References

1. Yu W, McConathy J, Olson J, Camp VM, Goodman MM..  (2007)  Facile stereospecific synthesis and biological evaluation of (S)- and (R)-2-amino-2-methyl-4-[123I]iodo-3-(E)-butenoic acid for brain tumor imaging with single photon emission computerized tomography.,  50  (26): [PMID:18052089] [10.1021/jm070476u]

Source

Source(1):

• Scientific Literature