ID: ALA4468346

Max Phase: Preclinical

Molecular Formula: C57H85N3O15

Molecular Weight: 1052.31

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(C(=O)c2ccccc2)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/C57H85N3O15/c1-14-44-39(31-71-56-52(70-13)51(69-12)48(65)36(6)73-56)27-32(2)25-26-42(61)33(3)28-38(50(34(4)43(62)30-45(63)74-44)75-55-49(66)46(59(10)11)47(64)35(5)72-55)29-41(53(67)58-57(7,8)9)60(40-23-19-16-20-24-40)54(68)37-21-17-15-18-22-37/h15-27,33-36,38-39,41,43-44,46-52,55-56,62,64-66H,14,28-31H2,1-13H3,(H,58,67)/b26-25+,32-27+/t33-,34+,35-,36+,38-,39-,41?,43-,44-,46+,47-,48+,49-,50-,51+,52+,55+,56+/m1/s1

Standard InChI Key:  XHYWSZLOCVODRC-OOVZZJRUSA-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: 1052.31

Molecular Weight (Monoisotopic): 1051.5981

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