ID: ALA5276818

Max Phase: Preclinical

Molecular Formula: C41H60O14

Molecular Weight: 776.92

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](OC(=O)CCC(=O)O)[C@@]1(C)O[C@@H]41

Standard InChI:  InChI=1S/C41H60O14/c1-19-14-41(33-38(7,54-33)34(55-41)52-28(46)11-10-27(44)45)53-22-15-36(5)24-9-8-23-35(3,4)25(51-32-31(48)30(47)21(43)17-49-32)12-13-39(23)18-40(24,39)16-26(50-20(2)42)37(36,6)29(19)22/h19,21-26,29-34,43,47-48H,8-18H2,1-7H3,(H,44,45)/t19-,21-,22+,23+,24+,25+,26-,29+,30+,31-,32+,33-,34-,36+,37-,38+,39-,40+,41-/m1/s1

Standard InChI Key:  WJZGDPNTSGMEPQ-SMNLZZKTSA-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: 776.92

Molecular Weight (Monoisotopic): 776.3983

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 200.04

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 3.01

CX LogD: -0.29

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.17

Np Likeness Score: 2.97

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