(E)-4-{1-[4-(2-dimethylamino-ethoxy)-phenyl]-3-methyl-2-phenyl-but-1-enyl}-phenyl acetate

ID: ALA4071073

Chembl Id: CHEMBL4071073

PubChem CID: 11154982

Max Phase: Preclinical

Molecular Formula: C29H33NO3

Molecular Weight: 443.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(/C(=C(/c2ccccc2)C(C)C)c2ccc(OCCN(C)C)cc2)cc1

Standard InChI:  InChI=1S/C29H33NO3/c1-21(2)28(23-9-7-6-8-10-23)29(25-13-17-27(18-14-25)33-22(3)31)24-11-15-26(16-12-24)32-20-19-30(4)5/h6-18,21H,19-20H2,1-5H3/b29-28+

Standard InChI Key:  ZTAZBLSYCOAIDZ-ZQHSETAFSA-N

Alternative Forms

1. Parent:

   

   ALA4071073

   [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-methyl-2-phenylbut-1-enyl]phenyl] acetate

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: 443.59

Molecular Weight (Monoisotopic): 443.2460

AlogP: 6.17

#Rotatable Bonds: 9

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 6.25

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.24

References

1. Yu DD, Huss JM, Li H, Forman BM..  (2017)  Identification of novel inverse agonists of estrogen-related receptors ERRγ and ERRβ.,  25  (5): [PMID:28189393] [10.1016/j.bmc.2017.01.019]

Source

Source(1):

• Scientific Literature