ID: ALA5276016

Max Phase: Preclinical

Molecular Formula: C38H58O11

Molecular Weight: 690.87

Representations

Canonical SMILES:  COC1O[C@]2(C[C@@H](C)[C@H]3[C@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57C[C@@H](OC(C)=O)[C@]34C)O2)[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C38H58O11/c1-18-13-38(30-35(7,48-30)31(43-8)49-38)47-21-14-33(5)23-10-9-22-32(3,4)24(46-29-28(42)27(41)20(40)16-44-29)11-12-36(22)17-37(23,36)15-25(45-19(2)39)34(33,6)26(18)21/h18,20-31,40-42H,9-17H2,1-8H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31?,33+,34-,35+,36-,37+,38-/m1/s1

Standard InChI Key:  UCUBLLIFCJCFBD-ZSAAOTFTSA-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: 690.87

Molecular Weight (Monoisotopic): 690.3979

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 145.67

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.25

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.23

Np Likeness Score: 3.34

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