3-(2,5-dimethoxyphenylcarbamoyl)naphthalen-2-yl 5-chloro-2-methoxyphenylcarbamate

ID: ALA4874261

PubChem CID: 427011

Max Phase: Preclinical

Molecular Formula: C27H23ClN2O6

Molecular Weight: 506.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC(=O)Nc2cc(Cl)ccc2OC)c1

Standard InChI:  InChI=1S/C27H23ClN2O6/c1-33-19-9-11-24(35-3)22(15-19)29-26(31)20-12-16-6-4-5-7-17(16)13-25(20)36-27(32)30-21-14-18(28)8-10-23(21)34-2/h4-15H,1-3H3,(H,29,31)(H,30,32)

Standard InChI Key:  OBQXUGIKVLVKAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874261

   3-(N-(2,5-Dimethoxyphenyl)carbamoyl)2naphthyl N(5chloro2methoxyphenyl)carbamate

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: 506.94

Molecular Weight (Monoisotopic): 506.1245

AlogP: 6.38

#Rotatable Bonds: 7

Polar Surface Area: 95.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.01

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.97

References

1. Almahmoud S, Elix CC, Jones JO, Hopkins CR, Vennerstrom JL, Zhong HA..  (2021)  Virtual screening and biological evaluation of PPARγ antagonists as potential anti-prostate cancer agents.,  46  [PMID:34433102] [10.1016/j.bmc.2021.116368]

Source

Source(1):

• Scientific Literature