ID: ALA5266143

Max Phase: Preclinical

Molecular Formula: C39H58O12

Molecular Weight: 718.88

Representations

Canonical SMILES:  CC(=O)O[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](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57C[C@@H](OC(C)=O)[C@]34C)O2)[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(51-39)47-20(3)41)49-22-14-34(6)24-10-9-23-33(4,5)25(48-30-29(44)28(43)21(42)16-45-30)11-12-37(23)17-38(24,37)15-26(46-19(2)40)35(34,7)27(18)22/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,34+,35-,36+,37-,38+,39-/m1/s1

Standard InChI Key:  LVZUZAOYWUUHKP-YVQNAQAQSA-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: 718.88

Molecular Weight (Monoisotopic): 718.3928

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 162.74

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: 3.13

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