ID: ALA3086455

Max Phase: Preclinical

Molecular Formula: C20H24O6

Molecular Weight: 360.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CC(=O)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2

Standard InChI:  InChI=1S/C20H24O6/c1-9-10-4-5-11-18-7-6-12(21)17(2,3)13(18)16(24)20(25,26-8-18)19(11,14(9)22)15(10)23/h6-7,10-11,13,15-16,23-25H,1,4-5,8H2,2-3H3/t10-,11-,13+,15+,16-,18+,19-,20+/m0/s1

Standard InChI Key:  XXMDEEITBAVTGJ-OHIPTLTGSA-N

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

Properties

Molecular Weight: 360.41

Molecular Weight (Monoisotopic): 360.1573

AlogP: 0.36

#Rotatable Bonds: 0

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: 3.60

References

1. Ding C, Zhang Y, Chen H, Yang Z, Wild C, Ye N, Ester CD, Xiong A, White MA, Shen Q, Zhou J..  (2013)  Oridonin ring A-based diverse constructions of enone functionality: identification of novel dienone analogues effective for highly aggressive breast cancer by inducing apoptosis.,  56  (21): [PMID:24128046] [10.1021/jm401248x]

Source

Source(1):

• Scientific Literature