(Z)-4-{1-[4-(2-Dimethylamino-ethoxy)-phenyl]-5-hydroxy-4-methyl-2-phenyl-pent-1-enyl}-phenol

ID: ALA4091901

Chembl Id: CHEMBL4091901

PubChem CID: 135356983

Max Phase: Preclinical

Molecular Formula: C28H33NO3

Molecular Weight: 431.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H33NO3/c1-21(20-30)19-27(22-7-5-4-6-8-22)28(23-9-13-25(31)14-10-23)24-11-15-26(16-12-24)32-18-17-29(2)3/h4-16,21,30-31H,17-20H2,1-3H3/b28-27-

Standard InChI Key:  JEADEAZMTYQUGS-DQSJHHFOSA-N

Alternative Forms

1. Parent:

   

   ALA4091901

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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: 431.58

Molecular Weight (Monoisotopic): 431.2460

AlogP: 5.31

#Rotatable Bonds: 10

Polar Surface Area: 52.93

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.11

CX Basic pKa: 8.50

CX LogP: 4.86

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.03

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