ID: ALA3086461

Max Phase: Preclinical

Molecular Formula: C23H28O6

Molecular Weight: 400.47

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=CC(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14

Standard InChI:  InChI=1S/C23H28O6/c1-11-12-6-7-13-21-10-27-23(17(26)15(21)19(2,3)9-8-14(21)24)22(13,16(11)25)18(12)28-20(4,5)29-23/h8-9,12-13,15,17-18,26H,1,6-7,10H2,2-5H3/t12-,13-,15+,17-,18+,21+,22-,23-/m0/s1

Standard InChI Key:  ADCRBUYXNGFROZ-XVJLLRTASA-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: 400.47

Molecular Weight (Monoisotopic): 400.1886

AlogP: 2.16

#Rotatable Bonds: 0

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.94

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 3.56

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