ID: ALA5267524

Max Phase: Preclinical

Molecular Formula: C35H50O9

Molecular Weight: 614.78

Representations

Canonical SMILES:  C[C@@H]1C[C@]2(OC(=O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C=C[C@]3(C)[C@@H]12

Standard InChI:  InChI=1S/C35H50O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h11-12,17-27,36-38H,7-10,13-16H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27-,30-,31+,32+,33-,34+,35-/m1/s1

Standard InChI Key:  ABUMVLSCRLPVTM-CAAMDXCNSA-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: 614.78

Molecular Weight (Monoisotopic): 614.3455

AlogP: 3.47

#Rotatable Bonds: 2

Polar Surface Area: 127.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: 3.02

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