(20R)-25-methoxy-dammarane-20-ol-3beta,12beta-diyl-4'-bromobenzoate

ID: ALA4476722

PubChem CID: 155538619

Max Phase: Preclinical

Molecular Formula: C45H62Br2O6

Molecular Weight: 858.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccc(Br)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc(Br)cc4)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C45H62Br2O6/c1-40(2,51-9)22-10-23-45(8,50)32-19-25-44(7)37(32)33(52-38(48)28-11-15-30(46)16-12-28)27-35-42(5)24-21-36(41(3,4)34(42)20-26-43(35,44)6)53-39(49)29-13-17-31(47)18-14-29/h11-18,32-37,50H,10,19-27H2,1-9H3/t32-,33+,34-,35+,36-,37-,42-,43+,44+,45+/m0/s1

Standard InChI Key:  DQBAAAVIFNYCNS-CYZGCDMVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476722

   ---

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: 858.79

Molecular Weight (Monoisotopic): 856.2913

AlogP: 11.60

#Rotatable Bonds: 10

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.64

CX LogD: 11.64

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.24

Np Likeness Score: 1.75

References

1. Qu FZ, Xiao SN, Wang XD, Zhang Y, Su GY, Zhao YQ..  (2019)  Semi-synthesis and anti-tumor activity of novel 25-OCH₃-PPD derivatives incorporating aromatic moiety.,  29  (2): [PMID:30527868] [10.1016/j.bmcl.2018.12.003]

Source

Source(1):

• Scientific Literature