ID: ALA2204352

Max Phase: Preclinical

Molecular Formula: C22H26F2N2O2S

Molecular Weight: 420.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12

Standard InChI:  InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1/i1-1

Standard InChI Key:  MZBCQWLYUQJXKA-GWDMYEQXSA-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: 420.53

Molecular Weight (Monoisotopic): 420.1683

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.71

CX LogP: 3.46

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.82

References

1. Pike VW, Rash KS, Chen Z, Pedregal C, Statnick MA, Kimura Y, Hong J, Zoghbi SS, Fujita M, Toledo MA, Diaz N, Gackenheimer SL, Tauscher JT, Barth VN, Innis RB..  (2011)  Synthesis and evaluation of radioligands for imaging brain nociceptin/orphanin FQ peptide (NOP) receptors with positron emission tomography.,  54  (8): [PMID:21438532] [10.1021/jm101487v]

Source

Source(1):

• Scientific Literature