ID: ALA5278572

Max Phase: Preclinical

Molecular Formula: C47H66O17

Molecular Weight: 903.03

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)CCC(=O)O)[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/C47H66O17/c1-22-17-47(39-44(10,63-39)40(64-47)61-34(54)14-13-33(52)53)62-27-18-42(8)30-12-11-29-41(6,7)31(15-16-45(29)21-46(30,45)19-32(57-24(3)49)43(42,9)35(22)27)60-38-37(59-26(5)51)36(58-25(4)50)28(20-55-38)56-23(2)48/h22,27-32,35-40H,11-21H2,1-10H3,(H,52,53)/t22-,27+,28-,29+,30+,31+,32-,35+,36+,37-,38+,39-,40-,42+,43-,44+,45-,46+,47-/m1/s1

Standard InChI Key:  NZCNOIIERNEACN-IOVBHORWSA-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: 903.03

Molecular Weight (Monoisotopic): 902.4300

AlogP: 5.16

#Rotatable Bonds: 10

Polar Surface Area: 218.25

Molecular Species: ACID

HBA: 16

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 4.34

CX LogD: 1.03

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.13

Np Likeness Score: 2.52

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