ID: ALA4856456

Max Phase: Preclinical

Molecular Formula: C41H57NO4

Molecular Weight: 627.91

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCNC(=O)c1cccc(C(=O)OC[C@]23CC[C@@H](C(=C)C)[C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c1

Standard InChI:  InChI=1S/C41H57NO4/c1-9-23-42-35(44)27-11-10-12-28(24-27)36(45)46-25-41-20-15-29(26(2)3)34(41)30-13-14-32-38(6)18-17-33(43)37(4,5)31(38)16-19-40(32,8)39(30,7)21-22-41/h1,10-12,24,29-34,43H,2,13-23,25H2,3-8H3,(H,42,44)/t29-,30+,31-,32+,33-,34+,38-,39+,40+,41+/m0/s1

Standard InChI Key:  ADWJKMWXTNQKGS-RDNVVGNZSA-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: 627.91

Molecular Weight (Monoisotopic): 627.4288

AlogP: 8.22

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.96

CX LogD: 7.96

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.19

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