US8802724, 3a

ID: ALA3646783

PubChem CID: 23545474

Max Phase: Preclinical

Molecular Formula: C28H38N2O8S

Molecular Weight: 562.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)cc1

Standard InChI:  InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)

Standard InChI Key:  BINXAIIXOUQUKC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3646783

   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: Yes

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: 562.69

Molecular Weight (Monoisotopic): 562.2349

AlogP: 2.80

#Rotatable Bonds: 12

Polar Surface Area: 123.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 0.08

References

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

Source

Source(1):

• BindingDB Database