ID: ALA4852038

Max Phase: Preclinical

Molecular Formula: C43H63NO4

Molecular Weight: 657.98

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCCCC3)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/C43H63NO4/c1-28(2)29-17-22-43(27-48-38(47)31-14-10-9-13-30(31)37(46)44-25-11-8-12-26-44)24-23-41(6)32(36(29)43)15-16-34-40(5)20-19-35(45)39(3,4)33(40)18-21-42(34,41)7/h9-10,13-14,29,32-36,45H,1,8,11-12,15-27H2,2-7H3/t29-,32+,33-,34+,35-,36+,40-,41+,42+,43+/m0/s1

Standard InChI Key:  FAFUTRAKYCDUJQ-HLXGXBOOSA-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: 657.98

Molecular Weight (Monoisotopic): 657.4757

AlogP: 9.49

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.81

CX LogD: 8.81

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: 1.80

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