(3S,5S,8R,9S,10S,13S,14S)-17-(2-(3,5-bis(3,5-dimethoxystyryl)-4,5-dihydro-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyrimidin-4-ylimino)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

ID: ALA4535451

PubChem CID: 155547565

Max Phase: Preclinical

Molecular Formula: C48H59N5O7

Molecular Weight: 818.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C2=NN(c3nc(/N=C4/CC[C@H]5[C@@H]6CC[C@H]7C[C@@H](OC(C)=O)CC[C@]7(C)[C@H]6CC[C@]45C)cc(=O)[nH]3)C(/C=C/c3cc(OC)cc(OC)c3)C2)cc(OC)c1

Standard InChI:  InChI=1S/C48H59N5O7/c1-29(54)60-35-16-18-47(2)32(24-35)10-13-40-41-14-15-43(48(41,3)19-17-42(40)47)49-44-28-45(55)51-46(50-44)53-34(12-9-31-22-38(58-6)27-39(23-31)59-7)25-33(52-53)11-8-30-20-36(56-4)26-37(21-30)57-5/h8-9,11-12,20-23,26-28,32,34-35,40-42H,10,13-19,24-25H2,1-7H3,(H,50,51,55)/b11-8+,12-9+,49-43-/t32-,34?,35-,40-,41-,42-,47-,48-/m0/s1

Standard InChI Key:  WERXHOULIOPREM-ADILCPSYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535451

   ---

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: 818.03

Molecular Weight (Monoisotopic): 817.4414

AlogP: 9.21

#Rotatable Bonds: 11

Polar Surface Area: 136.93

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.54

CX Basic pKa: 2.52

CX LogP: 8.57

CX LogD: 8.37

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.19

Np Likeness Score: 0.73

References

1. Rodrigues FC, Anil Kumar NV, Thakur G..  (2019)  Developments in the anticancer activity of structurally modified curcumin: An up-to-date review.,  177  [PMID:31129455] [10.1016/j.ejmech.2019.04.058]

Source

Source(1):

• Scientific Literature