(2-(2-(2-fluoroethyl)phenyl)-6-hydroxybenzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone

ID: ALA2022285

Chembl Id: CHEMBL2022285

PubChem CID: 10391398

Max Phase: Preclinical

Molecular Formula: C30H30FNO3S

Molecular Weight: 503.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2CCF)sc2cc(O)ccc12

Standard InChI:  InChI=1S/C30H30FNO3S/c31-15-14-21-6-2-3-7-25(21)30-28(26-13-10-23(33)20-27(26)36-30)29(34)22-8-11-24(12-9-22)35-19-18-32-16-4-1-5-17-32/h2-3,6-13,20,33H,1,4-5,14-19H2

Standard InChI Key:  SWDHYKXQYUPRCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2022285

   [2-[2-(2-Fluoroethyl)phenyl]-6-hydroxy-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: 503.64

Molecular Weight (Monoisotopic): 503.1930

AlogP: 6.88

#Rotatable Bonds: 9

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.41

CX Basic pKa: 8.00

CX LogP: 6.59

CX LogD: 6.06

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.56

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]

Source

Source(1):

• Scientific Literature