ID: ALA4867358

Max Phase: Preclinical

Molecular Formula: C38H54O5

Molecular Weight: 590.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc(C(=O)O)c3)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/C38H54O5/c1-23(2)26-13-18-38(22-43-33(42)25-10-8-9-24(21-25)32(40)41)20-19-36(6)27(31(26)38)11-12-29-35(5)16-15-30(39)34(3,4)28(35)14-17-37(29,36)7/h8-10,21,26-31,39H,1,11-20,22H2,2-7H3,(H,40,41)/t26-,27+,28-,29+,30-,31+,35-,36+,37+,38+/m0/s1

Standard InChI Key:  ADAUMUCXJZNHDG-FIZYQLFVSA-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: 590.85

Molecular Weight (Monoisotopic): 590.3971

AlogP: 8.56

#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: 3.85

CX Basic pKa:

CX LogP: 8.32

CX LogD: 5.08

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: 2.34

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