ID: ALA5286455

Max Phase: Preclinical

Molecular Formula: C45H64O15

Molecular Weight: 844.99

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@@]57C[C@@H](OC(C)=O)[C@]34C)O2)[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C45H64O15/c1-21-16-45(37-42(11,59-37)38(60-45)56-26(6)50)58-27-17-40(9)30-13-12-29-39(7,8)31(14-15-43(29)20-44(30,43)18-32(53-23(3)47)41(40,10)33(21)27)57-36-35(55-25(5)49)34(54-24(4)48)28(19-51-36)52-22(2)46/h21,27-38H,12-20H2,1-11H3/t21-,27+,28-,29+,30+,31+,32-,33+,34+,35-,36+,37-,38?,40+,41-,42+,43-,44+,45-/m1/s1

Standard InChI Key:  YHGGOBIRLSKSRC-HTOKGMDMSA-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: 844.99

Molecular Weight (Monoisotopic): 844.4245

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 180.95

Molecular Species: NEUTRAL

HBA: 15

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.14

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