US8802724, 23a::US8802724, 23c

ID: ALA3646784

PubChem CID: 75966822

Max Phase: Preclinical

Molecular Formula: C29H40N2O9S

Molecular Weight: 592.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)

Standard InChI Key:  YOBNNQXGIZIFRK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3646784

   (3-methoxy-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: 592.71

Molecular Weight (Monoisotopic): 592.2455

AlogP: 2.43

#Rotatable Bonds: 13

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: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -0.02

References

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

Source

Source(1):

• BindingDB Database