(1R,5R)-4-Hydroxy-4-methyl-1-(2-methyl-undecanoyl)-6-oxa-3-aza-bicyclo[3.1.0]hexan-2-one

ID: ALA361172

Chembl Id: CHEMBL361172

PubChem CID: 44393783

Max Phase: Preclinical

Molecular Formula: C17H29NO4

Molecular Weight: 311.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O

Standard InChI:  InChI=1S/C17H29NO4/c1-4-5-6-7-8-9-10-11-12(2)13(19)17-14(22-17)16(3,21)18-15(17)20/h12,14,21H,4-11H2,1-3H3,(H,18,20)/t12?,14-,16?,17-/m0/s1

Standard InChI Key:  KOUBCEHWRSDJBZ-HCOPTFKYSA-N

Alternative Forms

1. Parent:

   

   ALA361172

   (1R,5R)-4-hydroxy-4-methyl-1-(2-methylundecanoyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

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: 311.42

Molecular Weight (Monoisotopic): 311.2097

AlogP: 2.31

#Rotatable Bonds: 10

Polar Surface Area: 78.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.37

Np Likeness Score: 1.11

References

1. Nagumo Y, Kakeya H, Yamaguchi J, Uno T, Shoji M, Hayashi Y, Osada H..  (2004)  Structure-activity relationships of epolactaene derivatives: structural requirements for inhibition of Hsp60 chaperone activity.,  14  (17): [PMID:15357965] [10.1016/j.bmcl.2004.06.054]

Source

Source(1):

• Scientific Literature