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

ID: ALA2022283

Chembl Id: CHEMBL2022283

PubChem CID: 70681349

Max Phase: Preclinical

Molecular Formula: C31H32FNO4S

Molecular Weight: 533.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2CCCF)sc2cc(O)ccc12

Standard InChI:  InChI=1S/C31H32FNO4S/c32-14-4-5-22-19-23(34)8-12-26(22)31-29(27-13-9-24(35)20-28(27)38-31)30(36)21-6-10-25(11-7-21)37-18-17-33-15-2-1-3-16-33/h6-13,19-20,34-35H,1-5,14-18H2

Standard InChI Key:  IVMLOYVNMOLMQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2022283

   [2-[2-(3-Fluoropropyl)-4-hydroxyphenyl]-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: 533.67

Molecular Weight (Monoisotopic): 533.2036

AlogP: 6.98

#Rotatable Bonds: 10

Polar Surface Area: 70.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.95

CX Basic pKa: 7.96

CX LogP: 6.56

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.38

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