[125I]-(2-(2-((dimethylamino)methyl)-4-iodophenylthio)phenyl)methanol

ID: ALA2314220

Chembl Id: CHEMBL2314220

PubChem CID: 71521439

Max Phase: Preclinical

Molecular Formula: C16H18INOS

Molecular Weight: 399.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cc([125I])ccc1Sc1ccccc1CO

Standard InChI:  InChI=1S/C16H18INOS/c1-18(2)10-13-9-14(17)7-8-16(13)20-15-6-4-3-5-12(15)11-19/h3-9,19H,10-11H2,1-2H3/i17-2

Standard InChI Key:  XXMFGLMOHJMNJJ-QZIRHQCUSA-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: 399.30

Molecular Weight (Monoisotopic): 399.0154

AlogP: 4.00

#Rotatable Bonds: 5

Polar Surface Area: 23.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 4.26

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.97

References

1. Zheng P, Lieberman BP, Ploessl K, Lemoine L, Miller S, Kung HF..  (2013)  A new single-photon emission computed tomography (SPECT) imaging agent for serotonin transporters: [(125)I]Flip-IDAM, (2-((2-((dimethylamino)methyl)-4-iodophenyl)thio)phenyl)methanol.,  23  (3): [PMID:23265880] [10.1016/j.bmcl.2012.11.043]

Source

Source(1):

• Scientific Literature