ID: ALA4861040

Max Phase: Preclinical

Molecular Formula: C46H65NO4

Molecular Weight: 696.03

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CC1(NC(=O)c2cccc(C(=O)OC[C@]34CC[C@@H](C(=C)C)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)c2)CCCCC1

Standard InChI:  InChI=1S/C46H65NO4/c1-9-46(21-11-10-12-22-46)47-39(49)31-14-13-15-32(28-31)40(50)51-29-45-25-18-33(30(2)3)38(45)34-16-17-36-42(6)23-20-37(48)41(4,5)35(42)19-24-44(36,8)43(34,7)26-27-45/h1,13-15,28,33-38,48H,2,10-12,16-27,29H2,3-8H3,(H,47,49)/t33-,34+,35-,36+,37-,38+,42-,43+,44+,45+/m0/s1

Standard InChI Key:  ALBPISMPNLAZES-MQLXSGJISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 696.03

Molecular Weight (Monoisotopic): 695.4914

AlogP: 9.93

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.69

CX LogD: 9.69

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: 1.70

References

1. Pęcak P, Orzechowska B, Chrobak E, Boryczka S..  (2021)  Novel betulin dicarboxylic acid ester derivatives as potent antiviral agents: Design, synthesis, biological evaluation, structure-activity relationship and in-silico study.,  225  [PMID:34425312] [10.1016/j.ejmech.2021.113738]

Source

Source(1):

• Scientific Literature