[(3S,5R,8R,9S,10R,12R,13R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-[[5-cyano-4-(4-isopropylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate

ID: ALA5288071

Chembl Id: CHEMBL5288071

Max Phase: Preclinical

Molecular Formula: C46H65N3O5S

Molecular Weight: 772.11

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(-c2nc(SCC(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4C[C@@H](O)[C@@H]4C([C@@]6(C)CCCC(C)(C)O6)CC[C@]45C)C3(C)C)[nH]c(=O)c2C#N)cc1

Standard InChI:  InChI=1S/C46H65N3O5S/c1-27(2)28-12-14-29(15-13-28)38-30(25-47)39(52)49-40(48-38)55-26-36(51)53-35-18-21-43(7)33(42(35,5)6)17-23-44(8)34(43)24-32(50)37-31(16-22-45(37,44)9)46(10)20-11-19-41(3,4)54-46/h12-15,27,31-35,37,50H,11,16-24,26H2,1-10H3,(H,48,49,52)/t31?,32-,33+,34+,35+,37+,43+,44-,45-,46-/m1/s1

Standard InChI Key:  FWUMHXFULXWHHL-BOTBIVCCSA-N

Alternative Forms

1. Parent:

   

   ALA5288071

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 772.11

Molecular Weight (Monoisotopic): 771.4645

AlogP: 9.83

#Rotatable Bonds: 7

Polar Surface Area: 125.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.79

CX Basic pKa: ┄

CX LogP: 8.68

CX LogD: 8.14

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: 1.09

References

1. Teng J, Chen Y, Xiao S, Li T, Su G, Wang G, Zhao Y..  (2022)  Novel ginsenoside derivatives induce apoptosis in HepG-2 cells via the MDM2-p53 signaling pathway.,  78  [PMID:36336316] [10.1016/j.bmcl.2022.129045]

Source

Source(1):

• Scientific Literature