ID: ALA228056

Max Phase: Preclinical

Molecular Formula: C9H13N3O2

Molecular Weight: 195.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=[11C](N)NCC(O)c1cccc(O)c1

Standard InChI:  InChI=1S/C9H13N3O2/c10-9(11)12-5-8(14)6-2-1-3-7(13)4-6/h1-4,8,13-14H,5H2,(H4,10,11,12)/i9-1

Standard InChI Key:  KLSWXMRLMRXUNK-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: 195.22

Molecular Weight (Monoisotopic): 195.1008

AlogP: -0.09

#Rotatable Bonds: 3

Polar Surface Area: 102.36

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.25

CX Basic pKa: 11.88

CX LogP: -0.57

CX LogD: -2.16

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: 0.35

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