ID: ALA219110

Max Phase: Preclinical

Molecular Formula: C22H19FINO3

Molecular Weight: 491.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([131I])c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1

Standard InChI:  InChI=1S/C22H19FINO3/c1-15(26)25(14-16-12-19(27-2)9-10-20(16)24)21-13-17(23)8-11-22(21)28-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3/i24+4

Standard InChI Key:  BYCWWLVJQSNJDS-IMMPEAKYSA-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: 491.30

Molecular Weight (Monoisotopic): 491.0394

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.05

References

1. Zhang MR, Kumata K, Maeda J, Haradahira T, Noguchi J, Suhara T, Halldin C, Suzuki K..  (2007)  N-(5-Fluoro-2-phenoxyphenyl)-N-(2-[(131)I]iodo-5-me thoxybenzyl)acetamide: a potent iodinated radioligand for the peripheral-type benzodiazepine receptor in brain.,  50  (4): [PMID:17300167] [10.1021/jm061127n]

Source

Source(1):

• Scientific Literature