ID: ALA1939498

Max Phase: Preclinical

Molecular Formula: C21H22F3IN2O

Molecular Weight: 502.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1[125I])c1ccccc1

Standard InChI:  InChI=1S/C21H22F3IN2O/c1-27-13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)25)21(22,23)24/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)/t17-,19-/m0/s1/i25-2

Standard InChI Key:  NVMKECIXYGQWGJ-XJDUUOHVSA-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: 502.32

Molecular Weight (Monoisotopic): 502.0729

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: 8.14

CX LogP: 5.57

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.71

References

1. Fuchigami T, Haratake M, Magata Y, Haradahira T, Nakayama M..  (2011)  Synthesis and characterization of [¹²⁵I]2-iodo N-[(S)-{(S)-1-methylpiperidin-2-yl}(phenyl)methyl]3-trifluoromethyl-benzamide as novel imaging probe for glycine transporter 1.,  19  (21): [PMID:21975065] [10.1016/j.bmc.2011.09.010]

Source

Source(1):

• Scientific Literature