ID: ALA220634

Max Phase: Preclinical

Molecular Formula: C10H14FN5O2

Molecular Weight: 255.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(=O)c2ncn(CCC(CO)C[18F])c2[nH]1

Standard InChI:  InChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)/i11-1

Standard InChI Key:  CEIVUGLBKBWVAE-KXMUYVCJSA-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: 255.25

Molecular Weight (Monoisotopic): 255.1132

AlogP: -0.33

#Rotatable Bonds: 5

Polar Surface Area: 109.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.00

CX Basic pKa: 2.87

CX LogP: -0.66

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.18

References

1. Pillarsetty N, Cai S, Ageyeva L, Finn RD, Blasberg RG..  (2006)  Synthesis and evaluation of [18F] labeled pyrimidine nucleosides for positron emission tomography imaging of herpes simplex virus 1 thymidine kinase gene expression.,  49  (17): [PMID:16913728] [10.1021/jm0512847]

2. Chitneni SK, Deroose CM, Balzarini J, Gijsbers R, Celen SJ, de Groot TJ, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM..  (2007)  Synthesis and preliminary evaluation of 18F- or 11C-labeled bicyclic nucleoside analogues as potential probes for imaging varicella-zoster virus thymidine kinase gene expression using positron emission tomography.,  50  (5): [PMID:17298046] [10.1021/jm060964m]

Source

Source(1):

• Scientific Literature