ID: ALA5195094

Max Phase: Preclinical

Molecular Formula: C56H87NO17

Molecular Weight: 1046.30

Representations

Canonical SMILES:  COc1cccc(OC)c1NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C56H87NO17/c1-26-17-22-56(51(66)57-38-31(67-10)13-12-14-32(38)68-11)24-23-54(8)30(37(56)27(26)2)15-16-35-53(7)20-19-36(52(5,6)34(53)18-21-55(35,54)9)72-50-47(74-49-44(64)42(62)40(60)29(4)70-49)45(65)46(33(25-58)71-50)73-48-43(63)41(61)39(59)28(3)69-48/h12-15,26-29,33-37,39-50,58-65H,16-25H2,1-11H3,(H,57,66)/t26-,27+,28+,29+,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49+,50+,53+,54-,55-,56+/m1/s1

Standard InChI Key:  JFPIDZFDYVFISK-QGYPPCSXSA-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: 1046.30

Molecular Weight (Monoisotopic): 1045.5974

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Li H, Cheng C, Shi S, Wu Y, Gao Y, Liu Z, Liu M, Li Z, Huo L, Pan X, Liu S, Song G..  (2022)  Identification, optimization, and biological evaluation of 3-O-β-chacotriosyl ursolic acid derivatives as novel SARS-CoV-2 entry inhibitors by targeting the prefusion state of spike protein.,  238  [PMID:35551037] [10.1016/j.ejmech.2022.114426]

Source

Source(1):

• Scientific Literature