2,6-di-tert-butyl-4-((4-methoxyphenyl)(morpholino)methyl)phenol

ID: ALA4530378

Cas Number: 5813-21-8

PubChem CID: 2870829

Max Phase: Preclinical

Molecular Formula: C26H37NO3

Molecular Weight: 411.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)cc1

Standard InChI:  InChI=1S/C26H37NO3/c1-25(2,3)21-16-19(17-22(24(21)28)26(4,5)6)23(27-12-14-30-15-13-27)18-8-10-20(29-7)11-9-18/h8-11,16-17,23,28H,12-15H2,1-7H3

Standard InChI Key:  FLXFPVCPLOGQHI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4530378

   2,6-Di-tert-butyl-4-[(4-methoxyphenyl)(morpholin-4-yl)methyl]phenol

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: 411.59

Molecular Weight (Monoisotopic): 411.2773

AlogP: 5.42

#Rotatable Bonds: 4

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.73

CX Basic pKa: 6.30

CX LogP: 6.11

CX LogD: 6.08

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -0.62

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data