ID: ALA5274713

Max Phase: Preclinical

Molecular Formula: C37H54O11

Molecular Weight: 674.83

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC(=O)[C@@]1(C)O[C@@H]41

Standard InChI:  InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-29,39-41H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,32+,33-,34+,35-,36+,37-/m1/s1

Standard InChI Key:  KRKLOCQWMFXIPR-LXGWIAPYSA-N

Molecule Features

Natural Product: Yes

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: 674.83

Molecular Weight (Monoisotopic): 674.3666

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 153.51

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: 3.06

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