ID: ALA507935

Max Phase: Preclinical

Molecular Formula: C23H29FN4O2

Molecular Weight: 412.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)Cc1c(-c2ccc(OCCC[18F])cc2)nn2c(C)cc(C)nc12

Standard InChI:  InChI=1S/C23H29FN4O2/c1-5-27(6-2)21(29)15-20-22(26-28-17(4)14-16(3)25-23(20)28)18-8-10-19(11-9-18)30-13-7-12-24/h8-11,14H,5-7,12-13,15H2,1-4H3/i24-1

Standard InChI Key:  MDSWWISMWYFQEL-MIGPCILRSA-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: 412.51

Molecular Weight (Monoisotopic): 412.2275

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 59.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.74

References

1. Fookes CJ, Pham TQ, Mattner F, Greguric I, Loc'h C, Liu X, Berghofer P, Shepherd R, Gregoire MC, Katsifis A..  (2008)  Synthesis and biological evaluation of substituted [18F]imidazo[1,2-a]pyridines and [18F]pyrazolo[1,5-a]pyrimidines for the study of the peripheral benzodiazepine receptor using positron emission tomography.,  51  (13): [PMID:18557607] [10.1021/jm7014556]

Source

Source(1):

• Scientific Literature