ID: ALA2017983

Max Phase: Preclinical

Molecular Formula: C30H38FN3O6S

Molecular Weight: 587.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCC[18F])c2)CC1

Standard InChI:  InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3/i31-1

Standard InChI Key:  SYRRIFTXJYXCIX-MNHPIYLBSA-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: 587.71

Molecular Weight (Monoisotopic): 587.2465

AlogP: 3.35

#Rotatable Bonds: 9

Polar Surface Area: 96.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.45

Np Likeness Score: -1.01

References

1. Smith AL, Freeman SM, Stehouwer JS, Inoue K, Voll RJ, Young LJ, Goodman MM..  (2012)  Synthesis and evaluation of C-11, F-18 and I-125 small molecule radioligands for detecting oxytocin receptors.,  20  (8): [PMID:22425346] [10.1016/j.bmc.2012.02.019]

2. Smith AL, Walum H, Connor-Stroud F, Freeman SM, Inoue K, Parr LA, Goodman MM, Young LJ..  (2017)  An evaluation of central penetration from a peripherally administered oxytocin receptor selective antagonist in nonhuman primates.,  25  (1): [PMID:27838170] [10.1016/j.bmc.2016.10.035]

Source

Source(1):

• Scientific Literature