ID: ALA4471592

Max Phase: Preclinical

Molecular Formula: C36H58N2O8

Molecular Weight: 646.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C36H58N2O8/c1-19-8-13-36(43-18-19)20(2)29-26(46-36)15-25-23-7-6-21-14-22(9-11-34(21,3)24(23)10-12-35(25,29)4)44-33-30(38-28(40)16-37-5)32(42)31(41)27(17-39)45-33/h6,19-20,22-27,29-33,37,39,41-42H,7-18H2,1-5H3,(H,38,40)/t19-,20+,22+,23-,24+,25+,26+,27-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1

Standard InChI Key:  OCFHBZGBEGYYKO-KQYKORIISA-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: 2.88

#Rotatable Bonds: 6

Polar Surface Area: 138.74

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.29

CX Basic pKa: 8.80

CX LogP: 2.38

CX LogD: 0.96

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: 2.64

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