ID: ALA4569515

Max Phase: Preclinical

Molecular Formula: C39H58N2O4

Molecular Weight: 618.90

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](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]12

Standard InChI:  InChI=1S/C39H58N2O4/c1-24-14-19-39(34(45)41-23-22-40-33(44)26-10-8-9-11-28(26)42)21-20-37(6)27(32(39)25(24)2)12-13-30-36(5)17-16-31(43)35(3,4)29(36)15-18-38(30,37)7/h8-12,24-25,29-32,42-43H,13-23H2,1-7H3,(H,40,44)(H,41,45)/t24-,25+,29+,30-,31+,32+,36+,37-,38-,39+/m1/s1

Standard InChI Key:  KKFVUFODVRKLFW-DFQHHHAXSA-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: 7.26

#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: 0.77

CX LogP: 7.22

CX LogD: 7.16

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: 1.87

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