2-(N-((3S,3aR,6R,6aS)-6-(benzyloxy)hexahydrofuro[3,2-b]furan-3-yl)-2-(4-methoxyphenyl)acetamido)-N-cyclohexyl-2-methylpropanamide

ID: ALA3963267

PubChem CID: 134151146

Max Phase: Preclinical

Molecular Formula: C32H42N2O6

Molecular Weight: 550.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)N([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)C(C)(C)C(=O)NC2CCCCC2)cc1

Standard InChI:  InChI=1S/C32H42N2O6/c1-32(2,31(36)33-24-12-8-5-9-13-24)34(28(35)18-22-14-16-25(37-3)17-15-22)26-20-39-30-27(21-40-29(26)30)38-19-23-10-6-4-7-11-23/h4,6-7,10-11,14-17,24,26-27,29-30H,5,8-9,12-13,18-21H2,1-3H3,(H,33,36)/t26-,27+,29+,30+/m0/s1

Standard InChI Key:  YIKINYJURYSMCU-UGWFNHDDSA-N

Molfile:  

     RDKit          2D

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 38 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3963267

   ---

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: 550.70

Molecular Weight (Monoisotopic): 550.3043

AlogP: 4.05

#Rotatable Bonds: 10

Polar Surface Area: 86.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.48

Np Likeness Score: -0.24

References

1. Barros TG, Santos JAN, de Souza BEG, Sodero ACR, de Souza AMT, da Silva DP, Rodrigues CR, Pinheiro S, Dias LRS, Abrahim-Vieira B, Puzer L, Muri EMF..  (2017)  Discovery of a new isomannide-based peptidomimetic synthetized by Ugi multicomponent reaction as human tissue kallikrein 1 inhibitor.,  27  (2): [PMID:27914800] [10.1016/j.bmcl.2016.11.051]

Source

Source(1):

• Scientific Literature