ID: ALA5271792

Max Phase: Preclinical

Molecular Formula: C51H68O16

Molecular Weight: 937.09

Representations

Canonical SMILES:  COc1ccc(C(=O)O[C@H]2O[C@]3(C[C@@H](C)[C@H]4[C@H](C[C@@]5(C)[C@@H]6CC[C@H]7C(C)(C)[C@@H](O[C@@H]8OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8OC(C)=O)CC[C@@]78C[C@@]68C[C@@H](OC(C)=O)[C@]45C)O3)[C@@H]3O[C@]23C)cc1

Standard InChI:  InChI=1S/C51H68O16/c1-25-20-51(43-48(10,66-43)44(67-51)64-41(56)30-12-14-31(57-11)15-13-30)65-32-21-46(8)35-17-16-34-45(6,7)36(18-19-49(34)24-50(35,49)22-37(60-27(3)53)47(46,9)38(25)32)63-42-40(62-29(5)55)39(61-28(4)54)33(23-58-42)59-26(2)52/h12-15,25,32-40,42-44H,16-24H2,1-11H3/t25-,32+,33-,34+,35+,36+,37-,38+,39+,40-,42+,43-,44+,46+,47-,48+,49-,50+,51-/m1/s1

Standard InChI Key:  VUJRGVWMVSCLFB-DOIBHYFHSA-N

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

Properties

Molecular Weight: 937.09

Molecular Weight (Monoisotopic): 936.4507

AlogP: 6.61

#Rotatable Bonds: 9

Polar Surface Area: 190.18

Molecular Species: NEUTRAL

HBA: 16

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.11

Np Likeness Score: 2.27

References

1. Zhang H, Chen Y, Huang S, Xiao WW, Qiu MH, Shao LD, Chen CH, Li D..  (2023)  Development of actein derivatives as potent anti-triple negative breast cancer agents.,  89  [PMID:37121522] [10.1016/j.bmcl.2023.129307]

Source

Source(1):

• Scientific Literature