ID: ALA223334

Max Phase: Preclinical

Molecular Formula: C9H12FN3O

Molecular Weight: 197.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=[11C](N)NCCc1cc(O)ccc1F

Standard InChI:  InChI=1S/C9H12FN3O/c10-8-2-1-7(14)5-6(8)3-4-13-9(11)12/h1-2,5,14H,3-4H2,(H4,11,12,13)/i9-1

Standard InChI Key:  UBVBXMAWHHHZFH-RVRFMXCPSA-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: 197.21

Molecular Weight (Monoisotopic): 197.0964

AlogP: 0.56

#Rotatable Bonds: 3

Polar Surface Area: 82.13

Molecular Species: BASE

HBA: 2

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa: 12.31

CX LogP: 0.51

CX LogD: -1.09

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: -0.27

References

1. Raffel DM, Jung YW, Gildersleeve DL, Sherman PS, Moskwa JJ, Tluczek LJ, Chen W..  (2007)  Radiolabeled phenethylguanidines: novel imaging agents for cardiac sympathetic neurons and adrenergic tumors.,  50  (9): [PMID:17419605] [10.1021/jm061398y]

Source

Source(1):

• Scientific Literature