(E)-4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-5-hydroxy-2-phenylpent-1-enyl)phenyl acetate

ID: ALA4064246

Chembl Id: CHEMBL4064246

PubChem CID: 137636516

Max Phase: Preclinical

Molecular Formula: C29H33NO4

Molecular Weight: 459.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33NO4/c1-22(32)34-27-17-13-25(14-18-27)29(28(10-7-20-31)23-8-5-4-6-9-23)24-11-15-26(16-12-24)33-21-19-30(2)3/h4-6,8-9,11-18,31H,7,10,19-21H2,1-3H3/b29-28+

Standard InChI Key:  SJDZQIMTXCJIBA-ZQHSETAFSA-N

Alternative Forms

1. Parent:

   

   ALA4064246

   ---

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: 459.59

Molecular Weight (Monoisotopic): 459.2410

AlogP: 5.28

#Rotatable Bonds: 11

Polar Surface Area: 59.00

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 4.97

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.09

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