(4aR,5R,6aR,9S,11aS,11bR,14R)-4,4-Dimethyl-8-methylene-6,7-dioxo-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-5,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-14-yl (E)-3-(Benzo[d][1,3]dioxol-5-yl)acrylate

ID: ALA4639634

Chembl Id: CHEMBL4639634

PubChem CID: 156013439

Max Phase: Preclinical

Molecular Formula: C30H30O7

Molecular Weight: 502.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C30H30O7/c1-16-18-7-9-21-29-12-4-11-28(2,3)24(29)23(34-14-29)26(33)30(21,25(16)32)27(18)37-22(31)10-6-17-5-8-19-20(13-17)36-15-35-19/h4-6,8,10,12-13,18,21,23-24,27H,1,7,9,11,14-15H2,2-3H3/b10-6+/t18-,21-,23+,24+,27+,29+,30+/m0/s1

Standard InChI Key:  IYNYNRLIUMHZMB-ZFWHELHHSA-N

Alternative Forms

1. Parent:

   

   ALA4639634

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.56

Molecular Weight (Monoisotopic): 502.1992

AlogP: 4.06

#Rotatable Bonds: 3

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 2.20

References

1. Yao H, Xie S, Ma X, Liu J, Wu H, Lin A, Yao H, Li D, Xu S, Yang DH, Chen ZS, Xu J..  (2020)  Identification of a Potent Oridonin Analogue for Treatment of Triple-Negative Breast Cancer.,  63  (15): [PMID:32610904] [10.1021/acs.jmedchem.0c00408]

Source

Source(1):

• Scientific Literature