ID: ALA4877550

Max Phase: Preclinical

Molecular Formula: C34H54O5S

Molecular Weight: 574.87

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)CSCC(=O)O)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/C34H54O5S/c1-21(2)22-10-15-34(20-39-28(38)19-40-18-27(36)37)17-16-32(6)23(29(22)34)8-9-25-31(5)13-12-26(35)30(3,4)24(31)11-14-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1

Standard InChI Key:  FKDHQLZZQNNDTE-QOMFFSOSSA-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: 574.87

Molecular Weight (Monoisotopic): 574.3692

AlogP: 7.37

#Rotatable Bonds: 7

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.77

CX Basic pKa:

CX LogP: 6.39

CX LogD: 3.11

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 2.40

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