ID: ALA219212

Max Phase: Preclinical

Molecular Formula: C23H22INO4

Molecular Weight: 503.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H22INO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/i24+4

Standard InChI Key:  XMZQFVKJXNHWIN-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: 503.34

Molecular Weight (Monoisotopic): 503.0594

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.97

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