ID: ALA4541004

Max Phase: Preclinical

Molecular Formula: C37H58N2O9

Molecular Weight: 674.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NCC(=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/C37H58N2O9/c1-19-8-13-37(45-18-19)20(2)30-27(48-37)15-26-24-7-6-22-14-23(9-11-35(22,4)25(24)10-12-36(26,30)5)46-34-31(39-29(42)16-38-21(3)41)33(44)32(43)28(17-40)47-34/h6,19-20,23-28,30-34,40,43-44H,7-18H2,1-5H3,(H,38,41)(H,39,42)/t19-,20+,23+,24-,25+,26+,27+,28-,30+,31-,32-,33-,34-,35+,36+,37-/m1/s1

Standard InChI Key:  QTHMOXQEGVKIGG-UHARPAJUSA-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: 674.88

Molecular Weight (Monoisotopic): 674.4142

AlogP: 2.80

#Rotatable Bonds: 6

Polar Surface Area: 155.81

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.12

CX Basic pKa:

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.27

Np Likeness Score: 2.39

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