ID: ALA398370

Max Phase: Preclinical

Molecular Formula: C15H18INO2

Molecular Weight: 371.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2

Standard InChI:  InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11-,12+,13-,14+/m1/s1

Standard InChI Key:  IBOZZWGMZPMXBO-RQJABVFESA-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: 371.22

Molecular Weight (Monoisotopic): 371.0382

AlogP: 2.69

#Rotatable Bonds: 2

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: 3.06

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: 0.68

References

1. Zeng F, Stehouwer JS, Jarkas N, Voll RJ, Williams L, Camp VM, Votaw JR, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM..  (2007)  Synthesis and biological evaluation of 2beta,3alpha-(substituted phenyl)nortropanes as potential norepinephrine transporter imaging agents.,  17  (11): [PMID:17446069] [10.1016/j.bmcl.2007.03.056]

Source

Source(1):

• Scientific Literature