ID: ALA5266655

Max Phase: Preclinical

Molecular Formula: C50H66O15

Molecular Weight: 907.06

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@H]6[C@H](C)C[C@]7(O[C@H](OC(=O)c8ccccc8)[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/C50H66O15/c1-25-20-50(42-47(10,64-42)43(65-50)62-40(55)30-14-12-11-13-15-30)63-31-21-45(8)34-17-16-33-44(6,7)35(18-19-48(33)24-49(34,48)22-36(58-27(3)52)46(45,9)37(25)31)61-41-39(60-29(5)54)38(59-28(4)53)32(23-56-41)57-26(2)51/h11-15,25,31-39,41-43H,16-24H2,1-10H3/t25-,31+,32-,33+,34+,35+,36-,37+,38+,39-,41+,42-,43+,45+,46-,47+,48-,49+,50-/m1/s1

Standard InChI Key:  CARXWZYMSIMJJO-RYGNGSOQSA-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: 907.06

Molecular Weight (Monoisotopic): 906.4402

AlogP: 6.61

#Rotatable Bonds: 8

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: 6.57

CX LogD: 6.57

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.12

Np Likeness Score: 2.35

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