(2-phenylbenzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone

ID: ALA1189544

Chembl Id: CHEMBL1189544

PubChem CID: 9911175

Max Phase: Preclinical

Molecular Formula: C28H27NO2S

Molecular Weight: 441.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12

Standard InChI:  InChI=1S/C28H27NO2S/c30-27(21-13-15-23(16-14-21)31-20-19-29-17-7-2-8-18-29)26-24-11-5-6-12-25(24)32-28(26)22-9-3-1-4-10-22/h1,3-6,9-16H,2,7-8,17-20H2

Standard InChI Key:  OYJDQSXEKOWLQF-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1189544

   (2-Phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride

2. Parent:

   

   ALA1189544

   (2-Phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

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: 441.60

Molecular Weight (Monoisotopic): 441.1763

AlogP: 6.66

#Rotatable Bonds: 7

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: 6.66

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.97

References

1. Dadiboyena S..  (2012)  Recent advances in the synthesis of raloxifene: a selective estrogen receptor modulator.,  51  [PMID:22405286] [10.1016/j.ejmech.2012.02.021]

2. Bivi N, Hu H, Chavali B, Chalmers MJ, Reutter CT, Durst GL, Riley A, Sato M, Allen MR, Burr DD, Dodge JA..  (2016)  Structural features underlying raloxifene's biophysical interaction with bone matrix.,  24  (4): [PMID:26795112] [10.1016/j.bmc.2015.12.045]

Source

Source(1):

• Scientific Literature