ID: ALA4846312

Max Phase: Preclinical

Molecular Formula: C42H61NO4S

Molecular Weight: 676.02

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C42H61NO4S/c1-27(2)28-14-19-42(26-47-37(46)30-11-9-8-10-29(30)36(45)43-22-24-48-25-23-43)21-20-40(6)31(35(28)42)12-13-33-39(5)17-16-34(44)38(3,4)32(39)15-18-41(33,40)7/h8-11,28,31-35,44H,1,12-26H2,2-7H3/t28-,31+,32-,33+,34-,35+,39-,40+,41+,42+/m0/s1

Standard InChI Key:  AYOFQVJJFMYFBK-RLIXTTMDSA-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: 676.02

Molecular Weight (Monoisotopic): 675.4321

AlogP: 9.05

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.32

CX LogD: 8.32

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: 1.66

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