ID: ALA4456226

Max Phase: Preclinical

Molecular Formula: C56H89N3O15

Molecular Weight: 1044.33

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)NC2CCCCC2)N(C(=O)c2ccccc2)C(C)C)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/C56H89N3O15/c1-13-44-39(30-70-56-52(69-12)51(68-11)48(64)36(8)72-56)26-32(4)24-25-42(60)33(5)27-38(50(34(6)43(61)29-45(62)73-44)74-55-49(65)46(58(9)10)47(63)35(7)71-55)28-41(53(66)57-40-22-18-15-19-23-40)59(31(2)3)54(67)37-20-16-14-17-21-37/h14,16-17,20-21,24-26,31,33-36,38-41,43-44,46-52,55-56,61,63-65H,13,15,18-19,22-23,27-30H2,1-12H3,(H,57,66)/b25-24+,32-26+/t33-,34+,35-,36+,38-,39-,41?,43-,44-,46+,47-,48+,49-,50-,51+,52+,55+,56+/m1/s1

Standard InChI Key:  QBAWWLSKTMKZOK-PQOXNKQXSA-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: 1044.33

Molecular Weight (Monoisotopic): 1043.6294

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