ID: ALA4850579

Max Phase: Preclinical

Molecular Formula: C39H61NO5

Molecular Weight: 623.92

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C(\C)C(=O)N3CCOCC3)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/C39H61NO5/c1-25(2)27-11-16-39(24-45-32(42)23-26(3)34(43)40-19-21-44-22-20-40)18-17-37(7)28(33(27)39)9-10-30-36(6)14-13-31(41)35(4,5)29(36)12-15-38(30,37)8/h23,27-31,33,41H,1,9-22,24H2,2-8H3/b26-23+/t27-,28+,29-,30+,31-,33+,36-,37+,38+,39+/m0/s1

Standard InChI Key:  YPBDSJYEXNBBNL-NSXAEVITSA-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: 623.92

Molecular Weight (Monoisotopic): 623.4550

AlogP: 7.35

#Rotatable Bonds: 5

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 2.10

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