[123I]-(2R,6aS,12aS)-2-(1-Hydroxy-2-iodo-1-methyl-ethyl)-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one

ID: ALA2391546

Chembl Id: CHEMBL2391546

PubChem CID: 71680605

Max Phase: Preclinical

Molecular Formula: C23H23IO7

Molecular Weight: 538.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(O)C[123I])O4

Standard InChI:  InChI=1S/C23H23IO7/c1-23(26,10-24)19-7-13-14(30-19)5-4-11-21(25)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)31-22(11)13/h4-6,8,18-20,26H,7,9-10H2,1-3H3/t18-,19-,20+,23?/m1/s1/i24-4

Standard InChI Key:  PETYMCMEHIRSOK-BOTHBAOISA-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

Calculated Properties

Molecular Weight: 538.33

Molecular Weight (Monoisotopic): 538.0489

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: 1.94

References

1. Wei L, Bensimon C, Lockwood J, Yan X, Fernando P, Wells RG, Duan Y, Chen YX, Redshaw JR, Covitz PA, Ruddy TD..  (2013)  Synthesis and characterization of 123I-CMICE-013: a potential SPECT myocardial perfusion imaging agent.,  21  (11): [PMID:23608108] [10.1016/j.bmc.2013.03.080]

Source

Source(1):

• Scientific Literature