1'-(4-methylphenylsulfonyl)spiro[1H-indene-1,4'-(hexahydropyridine)]

ID: ALA341490

Chembl Id: CHEMBL341490

PubChem CID: 9797987

Max Phase: Preclinical

Molecular Formula: C20H21NO2S

Molecular Weight: 339.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1

Standard InChI:  InChI=1S/C20H21NO2S/c1-16-6-8-18(9-7-16)24(22,23)21-14-12-20(13-15-21)11-10-17-4-2-3-5-19(17)20/h2-11H,12-15H2,1H3

Standard InChI Key:  VRVIZJNFYYAUKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA341490

   1'-((4-Methylphenyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)

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

Calculated Properties

Molecular Weight: 339.46

Molecular Weight (Monoisotopic): 339.1293

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 37.38

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.76

References

1. Evans BE, Leighton JL, Rittle KE, Gilbert KF, Lundell GF, Gould NP, Hobbs DW, DiPardo RM, Veber DF, Pettibone DJ..  (1992)  Orally active, nonpeptide oxytocin antagonists.,  35  (21): [PMID:1331449] [10.1021/jm00099a020]

2. Borthwick AD..  (2010)  Oral oxytocin antagonists.,  53  (18): [PMID:20550119] [10.1021/jm901812z]

Source

Source(1):

• Scientific Literature