ID: ALA5274716

Max Phase: Preclinical

Molecular Formula: C50H65NO17

Molecular Weight: 952.06

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)c8ccc([N+](=O)[O-])cc8)[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/C50H65NO17/c1-24-19-50(42-47(10,67-42)43(68-50)65-40(56)29-11-13-30(14-12-29)51(57)58)66-31-20-45(8)34-16-15-33-44(6,7)35(17-18-48(33)23-49(34,48)21-36(61-26(3)53)46(45,9)37(24)31)64-41-39(63-28(5)55)38(62-27(4)54)32(22-59-41)60-25(2)52/h11-14,24,31-39,41-43H,15-23H2,1-10H3/t24-,31+,32-,33+,34+,35+,36-,37+,38+,39-,41+,42-,43+,45+,46-,47+,48-,49+,50-/m1/s1

Standard InChI Key:  AQGOTWMMGQSKFA-ILFMIYQESA-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: 952.06

Molecular Weight (Monoisotopic): 951.4252

AlogP: 6.51

#Rotatable Bonds: 9

Polar Surface Area: 224.09

Molecular Species: NEUTRAL

HBA: 17

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: 2.10

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