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

ID: ALA4100590

Chembl Id: CHEMBL4100590

PubChem CID: 135356971

Max Phase: Preclinical

Molecular Formula: C29H33NO4

Molecular Weight: 459.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33NO4/c1-21(29(32)33-4)20-27(22-8-6-5-7-9-22)28(23-10-14-25(31)15-11-23)24-12-16-26(17-13-24)34-19-18-30(2)3/h5-17,21,31H,18-20H2,1-4H3/b28-27-

Standard InChI Key:  DYYQOUVXQYDGMR-DQSJHHFOSA-N

Alternative Forms

1. Parent:

   

   ALA4100590

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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: 459.59

Molecular Weight (Monoisotopic): 459.2410

AlogP: 5.49

#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: 5.30

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.07

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