N-(4-(4-hydroxyphenoxy)-3-(trifluoromethyl)phenyl)-3-methoxybenzamide

ID: ALA4165227

Chembl Id: CHEMBL4165227

PubChem CID: 145962697

Max Phase: Preclinical

Molecular Formula: C21H16F3NO4

Molecular Weight: 403.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C21H16F3NO4/c1-28-17-4-2-3-13(11-17)20(27)25-14-5-10-19(18(12-14)21(22,23)24)29-16-8-6-15(26)7-9-16/h2-12,26H,1H3,(H,25,27)

Standard InChI Key:  DLKPQCXJWGGPQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4165227

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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: 403.36

Molecular Weight (Monoisotopic): 403.1031

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 67.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.68

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.03

References

1. Kazui Y, Fujii S, Yamada A, Ishigami-Yuasa M, Kagechika H, Tanatani A..  (2018)  Structure-activity relationship of novel (benzoylaminophenoxy)phenol derivatives as anti-prostate cancer agents.,  26  (18): [PMID:30228001] [10.1016/j.bmc.2018.09.008]

Source

Source(1):

• Scientific Literature