ID: ALA227895

Max Phase: Preclinical

Molecular Formula: C9H13N3O

Molecular Weight: 179.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=[11C](N)NCCc1ccc(O)cc1

Standard InChI:  InChI=1S/C9H13N3O/c10-9(11)12-6-5-7-1-3-8(13)4-2-7/h1-4,13H,5-6H2,(H4,10,11,12)/i9-1

Standard InChI Key:  AQVMAAVRRJTLMJ-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: 179.22

Molecular Weight (Monoisotopic): 179.1059

AlogP: 0.42

#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: 10.13

CX Basic pKa: 12.50

CX LogP: 0.32

CX LogD: -1.58

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.40

Np Likeness Score: 0.42

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