(E,3R)-5-[(2S)-2,7-dimethyl-3,4-dioxabicyclo[3.3.2]decan-2-yl]-2-methyl-pent-4-ene-2,3-diol

ID: ALA5274018

Chembl Id: CHEMBL5274018

Max Phase: Preclinical

Molecular Formula: C16H28O4

Molecular Weight: 284.40

Names and Identifiers

Canonical SMILES:  CC1CC2CCC(C1)[C@@](C)(/C=C/[C@@H](O)C(C)(C)O)OO2

Standard InChI:  InChI=1S/C16H28O4/c1-11-9-12-5-6-13(10-11)19-20-16(12,4)8-7-14(17)15(2,3)18/h7-8,11-14,17-18H,5-6,9-10H2,1-4H3/b8-7+/t11?,12?,13?,14-,16-/m1/s1

Standard InChI Key:  VQUFKWSOYOWHPX-JMBPBEGESA-N

Alternative Forms

1. Parent:

   

   ALA5274018

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.40

Molecular Weight (Monoisotopic): 284.1988

AlogP: 2.59

#Rotatable Bonds: 3

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: 2.58

References

1. Patel OPS, Beteck RM, Legoabe LJ..  (2021)  Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research.,  213  [PMID:33508479] [10.1016/j.ejmech.2021.113193]

Source

Source(1):

• Scientific Literature