ID: ALA5285677

Max Phase: Preclinical

Molecular Formula: C35H51FO9

Molecular Weight: 634.78

Representations

Canonical SMILES:  C[C@@H]1C[C@]2(OC(=O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@H](F)[C@]3(C)[C@@H]12

Standard InChI:  InChI=1S/C35H51FO9/c1-16-11-35(27-32(6,44-27)28(40)45-35)43-18-12-30(4)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(37)14-41-26)9-10-33(19)15-34(20,33)13-21(36)31(30,5)23(16)18/h16-27,37-39H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,30+,31-,32+,33-,34+,35-/m1/s1

Standard InChI Key:  RCKHXJWWOVAFRE-YWICEVDRSA-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: 634.78

Molecular Weight (Monoisotopic): 634.3517

AlogP: 3.64

#Rotatable Bonds: 2

Polar Surface Area: 127.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: 2.82

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