ID: ALA4472343

Max Phase: Preclinical

Molecular Formula: C56H91N3O15

Molecular Weight: 1046.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)CN(C(=O)c1ccccc1)C(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@H]2O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)C(=O)NC(C)(C)C

Standard InChI:  InChI=1S/C56H91N3O15/c1-16-31(3)29-59(53(67)37-21-19-18-20-22-37)40(52(66)57-56(9,10)11)27-38-26-33(5)41(60)24-23-32(4)25-39(30-70-55-51(69-15)50(68-14)47(64)36(8)72-55)43(17-2)73-44(62)28-42(61)34(6)49(38)74-54-48(65)45(58(12)13)46(63)35(7)71-54/h18-25,31,33-36,38-40,42-43,45-51,54-55,61,63-65H,16-17,26-30H2,1-15H3,(H,57,66)/b24-23+,32-25+/t31-,33-,34+,35-,36+,38-,39-,40?,42-,43-,45+,46-,47+,48-,49-,50+,51+,54+,55+/m1/s1

Standard InChI Key:  ZKUSFSKNSSEVEF-VPLLIHEOSA-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: 1046.35

Molecular Weight (Monoisotopic): 1045.6450

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