ID: ALA457625

Max Phase: Preclinical

Molecular Formula: C13H20FNO2

Molecular Weight: 241.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(OC[C@H](O)CNC(C)C[18F])c1

Standard InChI:  InChI=1S/C13H20FNO2/c1-10-4-3-5-13(6-10)17-9-12(16)8-15-11(2)7-14/h3-6,11-12,15-16H,7-9H2,1-2H3/t11?,12-/m1/s1/i14-1

Standard InChI Key:  DIYDLIFSZIZBCW-XRVHRODUSA-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: 241.31

Molecular Weight (Monoisotopic): 241.1478

AlogP: 1.68

#Rotatable Bonds: 7

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 1.95

CX LogD: 1.12

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.92

References

1. Stephenson KA, Wilson AA, Meyer JH, Houle S, Vasdev N..  (2008)  Facile radiosynthesis of fluorine-18 labeled beta-blockers. Synthesis, radiolabeling, and ex vivo biodistribution of [18F]-(2S and 2R)-1-(1-fluoropropan-2-ylamino)-3-(m-tolyloxy)propan-2-ol.,  51  (16): [PMID:18656910] [10.1021/jm800227h]

Source

Source(1):

• Scientific Literature