NA

ID: ALA4215299

Chembl Id: CHEMBL4215299

PubChem CID: 145972773

Max Phase: Preclinical

Molecular Formula: C20H22O5

Molecular Weight: 342.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1=C[C@@H]2O[C@@]23[C@@]2(C)CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@@]23C1=O

Standard InChI:  InChI=1S/C20H22O5/c1-9(2)11-6-15-20(25-15)18(3)5-4-10-12(8-23-17(10)22)13(18)7-14-19(20,24-14)16(11)21/h6,9,13-15H,4-5,7-8H2,1-3H3/t13-,14-,15-,18-,19+,20+/m0/s1

Standard InChI Key:  AAQGJDXQUVCTKP-MXZSYGRSSA-N

Alternative Forms

1. Parent:

   

   ALA4215299

   ---

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: 342.39

Molecular Weight (Monoisotopic): 342.1467

AlogP: 2.10

#Rotatable Bonds: 1

Polar Surface Area: 68.43

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: 2.92

References

1. Ning C, Mo L, Chen X, Tu W, Wu J, Hou S, Xu J..  (2018)  Triptolide derivatives as potential multifunctional anti-Alzheimer agents: Synthesis and structure-activity relationship studies.,  28  (4): [PMID:29366650] [10.1016/j.bmcl.2018.01.019]

2. Hou W, Liu B, Xu H..  (2019)  Triptolide: Medicinal chemistry, chemical biology and clinical progress.,  176  [PMID:31121546] [10.1016/j.ejmech.2019.05.032]

Source

Source(1):

• Scientific Literature