ID: ALA5270217

Max Phase: Preclinical

Molecular Formula: C48H62O14

Molecular Weight: 863.01

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(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/C48H62O14/c1-24-19-48(40-45(9,61-40)41(62-48)59-38(53)28-13-11-10-12-14-28)60-29-20-43(7)32-16-15-31-42(5,6)34(17-18-46(31)23-47(32,46)21-33(52)44(43,8)35(24)29)58-39-37(57-27(4)51)36(56-26(3)50)30(22-54-39)55-25(2)49/h10-14,24,29-32,34-37,39-41H,15-23H2,1-9H3/t24-,29+,30-,31+,32+,34+,35+,36+,37-,39+,40-,41?,43+,44-,45+,46-,47+,48-/m1/s1

Standard InChI Key:  RXKDIOSELVHMKL-HMZYKLTLSA-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: 863.01

Molecular Weight (Monoisotopic): 862.4140

AlogP: 6.24

#Rotatable Bonds: 7

Polar Surface Area: 171.72

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.69

CX LogD: 6.69

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.13

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