ID: ALA4458825

Max Phase: Preclinical

Molecular Formula: C62H94N4O17

Molecular Weight: 1167.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC(C(=O)NC(C)(C)C)N(CCCNC(=O)OCc2ccccc2)C(=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC

Standard InChI:  InChI=1S/C62H94N4O17/c1-14-48-44(35-78-60-56(77-13)55(76-12)52(71)40(6)81-60)30-36(2)26-27-46(67)37(3)31-43(54(38(4)47(68)33-49(69)82-48)83-59-53(72)50(65(10)11)51(70)39(5)80-59)32-45(57(73)64-62(7,8)9)66(58(74)42-24-19-16-20-25-42)29-21-28-63-61(75)79-34-41-22-17-15-18-23-41/h15-20,22-27,30,37-40,43-45,47-48,50-56,59-60,68,70-72H,14,21,28-29,31-35H2,1-13H3,(H,63,75)(H,64,73)/b27-26+,36-30+/t37-,38+,39-,40+,43-,44-,45?,47-,48-,50+,51-,52+,53-,54-,55+,56+,59+,60+/m1/s1

Standard InChI Key:  ABVORGKVBRDGHP-WUIDZQRDSA-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: 1167.44

Molecular Weight (Monoisotopic): 1166.6614

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Budragchaa T, Westermann B, Wessjohann LA..  (2019)  Multicomponent synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and their activity against gram-negative bacteria.,  27  (15): [PMID:31229422] [10.1016/j.bmc.2019.05.046]

Source

Source(1):

• Scientific Literature