ID: ALA3086460

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@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O

Standard InChI:  InChI=1S/C20H24O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/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:  YDPSYKIKIUJTHO-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: 3.90

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