ID: ALA5286616

Max Phase: Preclinical

Molecular Formula: C45H62O16

Molecular Weight: 858.98

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC(=O)[C@]3(C)[C@H]6[C@H](C)C[C@]7(O[C@@H](OC(=O)CCC(=O)O)[C@@]8(C)O[C@@H]78)O[C@H]6C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C45H62O16/c1-21-16-45(37-42(9,60-37)38(61-45)58-32(52)13-12-31(50)51)59-25-17-40(7)28-11-10-27-39(5,6)30(14-15-43(27)20-44(28,43)18-29(49)41(40,8)33(21)25)57-36-35(56-24(4)48)34(55-23(3)47)26(19-53-36)54-22(2)46/h21,25-28,30,33-38H,10-20H2,1-9H3,(H,50,51)/t21-,25+,26-,27+,28+,30+,33+,34+,35-,36+,37-,38-,40+,41-,42+,43-,44+,45-/m1/s1

Standard InChI Key:  WKXPBRSGEVPKES-WWFXAITGSA-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: 858.98

Molecular Weight (Monoisotopic): 858.4038

AlogP: 4.79

#Rotatable Bonds: 9

Polar Surface Area: 209.02

Molecular Species: ACID

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 4.46

CX LogD: 1.16

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: 2.52

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