ID: ALA4464620

Max Phase: Preclinical

Molecular Formula: C39H58N2O4

Molecular Weight: 618.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1

Standard InChI Key:  OBPBQEXRRXVQLB-KIFKRBEQSA-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: 618.90

Molecular Weight (Monoisotopic): 618.4397

AlogP: 7.40

#Rotatable Bonds: 5

Polar Surface Area: 98.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.19

CX Basic pKa: 0.51

CX LogP: 7.23

CX LogD: 7.17

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 1.91

References

1. Li H, Li M, Xu R, Wang S, Zhang Y, Zhang L, Zhou D, Xiao S..  (2019)  Synthesis, structure activity relationship and in vitro anti-influenza virus activity of novel polyphenol-pentacyclic triterpene conjugates.,  163  [PMID:30554131] [10.1016/j.ejmech.2018.12.006]

Source

Source(1):

• Scientific Literature