US8802724, 23b::US8802724, 23d

ID: ALA3646785

PubChem CID: 78123860

Max Phase: Preclinical

Molecular Formula: C35H44N2O9S

Molecular Weight: 668.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCC(OCc4ccccc4)C23)cc1

Standard InChI:  InChI=1S/C35H44N2O9S/c1-24(2)19-37(47(40,41)28-16-14-27(42-3)15-17-28)20-30(38)29(18-25-10-6-4-7-11-25)36-35(39)46-32-23-45-34-33(32)31(22-44-34)43-21-26-12-8-5-9-13-26/h4-17,24,29-34,38H,18-23H2,1-3H3,(H,36,39)

Standard InChI Key:  NVPCFRRKQWRDBN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3646785

   (3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl) N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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: 668.81

Molecular Weight (Monoisotopic): 668.2768

AlogP: 4.00

#Rotatable Bonds: 15

Polar Surface Area: 132.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: -0.01

References

1.  (2014)  Processes and intermediates for preparing substituted hexahydrofuro [2,3-b] furans, 

Source

Source(1):

• BindingDB Database