ID: ALA4472796

Max Phase: Preclinical

Molecular Formula: C55H90N4O15

Molecular Weight: 1047.34

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(CCCCN)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/C55H90N4O15/c1-14-42-38(30-70-54-50(69-13)49(68-12)46(64)35(6)72-54)26-31(2)22-23-40(60)32(3)27-37(28-39(51(66)57-55(7,8)9)59(25-19-18-24-56)52(67)36-20-16-15-17-21-36)48(33(4)41(61)29-43(62)73-42)74-53-47(65)44(58(10)11)45(63)34(5)71-53/h15-17,20-23,26,32-35,37-39,41-42,44-50,53-54,61,63-65H,14,18-19,24-25,27-30,56H2,1-13H3,(H,57,66)/b23-22+,31-26+/t32-,33+,34-,35+,37-,38-,39?,41-,42-,44+,45-,46+,47-,48-,49+,50+,53+,54+/m1/s1

Standard InChI Key:  HTUMMDHAXYDFOS-LFETVAERSA-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: 1047.34

Molecular Weight (Monoisotopic): 1046.6403

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