Dimethyl-{2-[4-(4-thiophen-2-yl-2,3-dihydrobenzo[b]oxepin-5-yl)-phenoxy]-ethyl}-amine

ID: ALA472469

Chembl Id: CHEMBL472469

PubChem CID: 44590138

Max Phase: Preclinical

Molecular Formula: C24H25NO2S

Molecular Weight: 391.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1

Standard InChI:  InChI=1S/C24H25NO2S/c1-25(2)14-16-26-19-11-9-18(10-12-19)24-20-6-3-4-7-22(20)27-15-13-21(24)23-8-5-17-28-23/h3-12,17H,13-16H2,1-2H3

Standard InChI Key:  HQYSNGHACUNEIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA472469

   Dimethyl-{2-[4-(4-thiophen-2-yl-2,3-dihydrobenzo[b]oxepin-5-yl)-phenoxy]-ethyl}-amine

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: 391.54

Molecular Weight (Monoisotopic): 391.1606

AlogP: 5.43

#Rotatable Bonds: 6

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 5.19

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.74

References

1. Barrett I, Meegan MJ, Hughes RB, Carr M, Knox AJ, Artemenko N, Golfis G, Zisterer DM, Lloyd DG..  (2008)  Synthesis, biological evaluation, structural-activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators.,  16  (21): [PMID:18835176] [10.1016/j.bmc.2008.09.035]

Source

Source(1):

• Scientific Literature