ID: ALA4562324

Max Phase: Preclinical

Molecular Formula: C36H58N2O8

Molecular Weight: 646.87

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@H](C)N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C36H58N2O8/c1-18-8-13-36(43-17-18)19(2)28-26(46-36)15-25-23-7-6-21-14-22(9-11-34(21,4)24(23)10-12-35(25,28)5)44-33-29(38-32(42)20(3)37)31(41)30(40)27(16-39)45-33/h6,18-20,22-31,33,39-41H,7-17,37H2,1-5H3,(H,38,42)/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29-,30-,31-,33-,34+,35+,36-/m1/s1

Standard InChI Key:  XKOLRHKVAPICGI-SKIFGBQVSA-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: 646.87

Molecular Weight (Monoisotopic): 646.4193

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 152.73

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.27

CX Basic pKa: 8.39

CX LogP: 2.51

CX LogD: 1.49

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: 2.65

References

1. Grzywacz D, Paduszyńska M, Norkowska M, Kamysz W, Myszka H, Liberek B..  (2019)  N-Aminoacyl and N-hydroxyacyl derivatives of diosgenyl 2-amino-2-deoxy-β-d-glucopyranoside: Synthesis, antimicrobial and hemolytic activities.,  27  (20): [PMID:31153729] [10.1016/j.bmc.2019.05.036]

Source

Source(1):

• Scientific Literature