ID: ALA5278383

Max Phase: Preclinical

Molecular Formula: C44H64O14

Molecular Weight: 816.98

Representations

Canonical SMILES:  CO[C@H]1O[C@]2(C[C@@H](C)[C@H]3[C@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)CC[C@@]67C[C@@]57C[C@@H](OC(C)=O)[C@]34C)O2)[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C44H64O14/c1-21-16-44(36-41(10,57-36)37(49-11)58-44)56-26-17-39(8)29-13-12-28-38(6,7)30(14-15-42(28)20-43(29,42)18-31(52-23(3)46)40(39,9)32(21)26)55-35-34(54-25(5)48)33(53-24(4)47)27(19-50-35)51-22(2)45/h21,26-37H,12-20H2,1-11H3/t21-,26+,27-,28+,29+,30+,31-,32+,33+,34-,35+,36-,37+,39+,40-,41+,42-,43+,44-/m1/s1

Standard InChI Key:  NVEWWIQYMMGHCQ-UCTCALHNSA-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: 816.98

Molecular Weight (Monoisotopic): 816.4296

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 163.88

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.14

Np Likeness Score: 2.77

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