ID: ALA5275688

Max Phase: Preclinical

Molecular Formula: C43H62O14

Molecular Weight: 802.96

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(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/C43H62O14/c1-20-15-43(35-40(10,56-35)36(48)57-43)55-25-16-38(8)28-12-11-27-37(6,7)29(13-14-41(27)19-42(28,41)17-30(51-22(3)45)39(38,9)31(20)25)54-34-33(53-24(5)47)32(52-23(4)46)26(18-49-34)50-21(2)44/h20,25-36,48H,11-19H2,1-10H3/t20-,25+,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36?,38+,39-,40+,41-,42+,43-/m1/s1

Standard InChI Key:  ZIYQYMOKPURCDH-VBVGTQCBSA-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: 802.96

Molecular Weight (Monoisotopic): 802.4140

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 174.88

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.10

CX Basic pKa:

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.17

Np Likeness Score: 2.80

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