ID: ALA3617711

Max Phase: Preclinical

Molecular Formula: C34H52O5

Molecular Weight: 540.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/C(=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/C34H52O5/c1-21(2)22-12-17-34(20-39-28(38)11-10-27(36)37)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(35)30(3,4)24(31)13-16-33(25,32)7/h10-11,22-26,29,35H,1,8-9,12-20H2,2-7H3,(H,36,37)/b11-10+/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1

Standard InChI Key:  RIDCOSDYIGTHDD-BJBZNSLBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 540.79

Molecular Weight (Monoisotopic): 540.3815

AlogP: 7.19

#Rotatable Bonds: 5

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 7.02

CX LogD: 3.61

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 2.83

References

1. Yang SJ, Liu MC, Xiang HM, Zhao Q, Xue W, Yang S..  (2015)  Synthesis and in vitro antitumor evaluation of betulin acid ester derivatives as novel apoptosis inducers.,  102  [PMID:26280921] [10.1016/j.ejmech.2015.08.004]

2. 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