(E)-3-(2-(3-(4-((2,4-bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylamido)ethoxy)propanoic acid

ID: ALA4440692

Chembl Id: CHEMBL4440692

PubChem CID: 151393167

Max Phase: Preclinical

Molecular Formula: C25H22F6N2O6

Molecular Weight: 560.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F

Standard InChI:  InChI=1S/C25H22F6N2O6/c1-37-21-11-15(10-17(13-32)23(36)33-7-9-38-8-6-22(34)35)2-5-20(21)39-14-16-3-4-18(24(26,27)28)12-19(16)25(29,30)31/h2-5,10-12H,6-9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+

Standard InChI Key:  OUWPLANKBAZARJ-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA4440692

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.45

Molecular Weight (Monoisotopic): 560.1382

AlogP: 4.83

#Rotatable Bonds: 12

Polar Surface Area: 117.88

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.20

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.96

References

1. Peng L, Zhang Z, Lei C, Li S, Zhang Z, Ren X, Chang Y, Zhang Y, Xu Y, Ding K..  (2019)  Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation.,  10  (5): [PMID:31097997] [10.1021/acsmedchemlett.9b00025]

Source

Source(1):

• Scientific Literature