ID: ALA5270425

Max Phase: Preclinical

Molecular Formula: C41H57FO12

Molecular Weight: 760.89

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35C[C@H](F)[C@]3(C)[C@H]6[C@H](C)C[C@]7(OC(=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/C41H57FO12/c1-19-14-41(33-38(9,53-33)34(46)54-41)52-23-15-36(7)26-11-10-25-35(5,6)28(12-13-39(25)18-40(26,39)16-27(42)37(36,8)29(19)23)51-32-31(50-22(4)45)30(49-21(3)44)24(17-47-32)48-20(2)43/h19,23-33H,10-18H2,1-9H3/t19-,23+,24-,25+,26+,27+,28+,29+,30+,31-,32+,33-,36+,37-,38+,39-,40+,41-/m1/s1

Standard InChI Key:  GFPMKAJLVQGHEI-DFQSCAFPSA-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: 760.89

Molecular Weight (Monoisotopic): 760.3834

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 145.42

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: 2.43

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