ID: ALA5273165

Max Phase: Preclinical

Molecular Formula: C43H60O14

Molecular Weight: 800.94

Representations

Canonical SMILES:  CC(=O)OC1O[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@@]57CC(=O)[C@]34C)O2)[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C43H60O14/c1-20-15-43(35-40(10,56-35)36(57-43)53-24(5)47)55-25-16-38(8)28-12-11-27-37(6,7)30(13-14-41(27)19-42(28,41)17-29(48)39(38,9)31(20)25)54-34-33(52-23(4)46)32(51-22(3)45)26(18-49-34)50-21(2)44/h20,25-28,30-36H,11-19H2,1-10H3/t20-,25+,26-,27+,28+,30+,31+,32+,33-,34+,35-,36?,38+,39-,40+,41-,42+,43-/m1/s1

Standard InChI Key:  XBIHHFMEXDWYAH-UHQXHZDKSA-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: 800.94

Molecular Weight (Monoisotopic): 800.3983

AlogP: 4.95

#Rotatable Bonds: 6

Polar Surface Area: 171.72

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.15

Np Likeness Score: 2.62

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