ID: ALA2181923

Max Phase: Preclinical

Molecular Formula: C18H25FN2OS

Molecular Weight: 336.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1sc2cc(CCC[18F])ccc2n1CCN1CCCCCC1

Standard InChI:  InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2/i19-1

Standard InChI Key:  DNGYIBDXSUNKMV-AWDFDDCISA-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: 336.48

Molecular Weight (Monoisotopic): 336.1672

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 25.24

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.59

CX LogP: 4.02

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.56

References

1. James ML, Shen B, Zavaleta CL, Nielsen CH, Mesangeau C, Vuppala PK, Chan C, Avery BA, Fishback JA, Matsumoto RR, Gambhir SS, McCurdy CR, Chin FT..  (2012)  New positron emission tomography (PET) radioligand for imaging σ-1 receptors in living subjects.,  55  (19): [PMID:22853801] [10.1021/jm300371c]

Source

Source(1):

• Scientific Literature