ID: ALA5269327

Max Phase: Preclinical

Molecular Formula: C41H56O12

Molecular Weight: 740.89

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[C@]3(C)[C@H]6[C@H](C)C[C@]7(OC(=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/C41H56O12/c1-20-16-41(33-38(9,52-33)34(45)53-41)51-24-17-37(8)27-11-10-26-35(5,6)28(12-13-39(26)19-40(27,39)15-14-36(37,7)29(20)24)50-32-31(49-23(4)44)30(48-22(3)43)25(18-46-32)47-21(2)42/h14-15,20,24-33H,10-13,16-19H2,1-9H3/t20-,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39-,40+,41-/m1/s1

Standard InChI Key:  FZZOQRACRIOXKV-SSTDFIFXSA-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: 740.89

Molecular Weight (Monoisotopic): 740.3772

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 145.42

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: 2.59

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