(Z)-5-[4-(2-Dimethylamino-ethoxy)-phenyl]-5-(4-hydroxyphenyl)-4-phenyl-pent-4-enoic acid methyl ester

ID: ALA4084142

Chembl Id: CHEMBL4084142

PubChem CID: 135356810

Max Phase: Preclinical

Molecular Formula: C28H31NO4

Molecular Weight: 445.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1

Standard InChI:  InChI=1S/C28H31NO4/c1-29(2)19-20-33-25-15-11-23(12-16-25)28(22-9-13-24(30)14-10-22)26(17-18-27(31)32-3)21-7-5-4-6-8-21/h4-16,30H,17-20H2,1-3H3/b28-26-

Standard InChI Key:  KVYGNVSWAYPDOB-SGEDCAFJSA-N

Alternative Forms

1. Parent:

   

   ALA4084142

   ---

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: 445.56

Molecular Weight (Monoisotopic): 445.2253

AlogP: 5.24

#Rotatable Bonds: 10

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: 9.11

CX Basic pKa: 8.50

CX LogP: 4.75

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.17

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