ID: ALA5273009

Max Phase: Preclinical

Molecular Formula: C41H58O13

Molecular Weight: 758.90

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC(=O)[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/C41H58O13/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(45)37(36,8)29(19)23)51-32-31(50-22(4)44)30(49-21(3)43)24(17-47-32)48-20(2)42/h19,23-26,28-34,46H,10-18H2,1-9H3/t19-,23+,24-,25+,26+,28+,29+,30+,31-,32+,33-,34?,36+,37-,38+,39-,40+,41-/m1/s1

Standard InChI Key:  NVEQPFOIYVPQSC-NYFOCMNHSA-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: 758.90

Molecular Weight (Monoisotopic): 758.3877

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 165.65

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.10

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.18

Np Likeness Score: 2.81

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