ID: ALA3086459

Max Phase: Preclinical

Molecular Formula: C24H28O7

Molecular Weight: 428.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]25OC[C@]2(C(=O)C(C=O)=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14

Standard InChI:  InChI=1S/C24H28O7/c1-11-13-6-7-14-22-10-29-24(23(14,16(11)26)19(13)30-21(4,5)31-24)18(28)15(22)20(2,3)8-12(9-25)17(22)27/h8-9,13-15,18-19,28H,1,6-7,10H2,2-5H3/t13-,14-,15+,18-,19+,22-,23-,24-/m0/s1

Standard InChI Key:  HPUOGVCKEJYHNB-NNZVJBNJSA-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: 428.48

Molecular Weight (Monoisotopic): 428.1835

AlogP: 1.73

#Rotatable Bonds: 1

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.94

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: 2.92

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