ID: ALA436877

Max Phase: Preclinical

Molecular Formula: C18H21FINO2

Molecular Weight: 429.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OCCF)C1C2CCC(CC1c1ccc(/C=C\[123I])cc1)N2

Standard InChI:  InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-/i20-4

Standard InChI Key:  RXBAZUHMGOEBGO-FDJJWIASSA-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: 429.27

Molecular Weight (Monoisotopic): 429.0601

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 38.33

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.96

CX LogP: 3.63

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 0.79

References

1. Plisson C, Stehouwer JS, Voll RJ, Howell L, Votaw JR, Owens MJ, Goodman MM..  (2007)  Synthesis and in vivo evaluation of fluorine-18 and iodine-123 labeled 2beta-carbo(2-fluoroethoxy)-3beta-(4'-((Z)-2-iodoethenyl)phenyl)nortropane as a candidate serotonin transporter imaging agent.,  50  (19): [PMID:17705359] [10.1021/jm061303s]

Source

Source(1):

• Scientific Literature