ID: ALA2419774

Max Phase: Preclinical

Molecular Formula: C21H25IN2

Molecular Weight: 432.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCNC1C=CN(Cc2ccccc2)c2cc([125I])ccc21

Standard InChI:  InChI=1S/C21H25IN2/c1-2-3-7-13-23-20-12-14-24(16-17-8-5-4-6-9-17)21-15-18(22)10-11-19(20)21/h4-6,8-12,14-15,20,23H,2-3,7,13,16H2,1H3/i22-2

Standard InChI Key:  PXVNBCAIUMPGJP-ONBQKKEBSA-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: 432.35

Molecular Weight (Monoisotopic): 432.1062

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 6.25

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -0.53

References

1. Pérez-Medina C, Patel N, Robson M, Lythgoe MF, Arstad E..  (2013)  Synthesis and evaluation of a 125I-labeled iminodihydroquinoline-derived tracer for imaging of voltage-gated sodium channels.,  23  (18): [PMID:23910595] [10.1016/j.bmcl.2013.07.014]

Source

Source(1):

• Scientific Literature