(E)-Acetic acid 5-[4-(2-dimethylamino-ethoxy)-phenyl]-5-(4-hydroxy-phenyl)-2-methyl-4-phenyl-pent-4-ene-1-ol

ID: ALA4064664

Chembl Id: CHEMBL4064664

PubChem CID: 137634677

Max Phase: Preclinical

Molecular Formula: C30H35NO4

Molecular Weight: 473.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H35NO4/c1-22(21-32)20-29(24-8-6-5-7-9-24)30(26-12-16-28(17-13-26)35-23(2)33)25-10-14-27(15-11-25)34-19-18-31(3)4/h5-17,22,32H,18-21H2,1-4H3/b30-29+

Standard InChI Key:  YXZWFFNGLDURRL-QVIHXGFCSA-N

Alternative Forms

1. Parent:

   

   ALA4064664

   ---

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: 473.61

Molecular Weight (Monoisotopic): 473.2566

AlogP: 5.53

#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: 5.33

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: 0.01

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