ID: ALA4528190

Max Phase: Preclinical

Molecular Formula: C58H94N4O17

Molecular Weight: 1119.40

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(CCNC(=O)OC(C)(C)C)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/C58H94N4O17/c1-17-43-39(31-74-55-51(73-16)50(72-15)47(67)36(6)76-55)27-32(2)23-24-41(63)33(3)28-38(49(34(4)42(64)30-44(65)77-43)78-54-48(68)45(61(13)14)46(66)35(5)75-54)29-40(52(69)60-57(7,8)9)62(53(70)37-21-19-18-20-22-37)26-25-59-56(71)79-58(10,11)12/h18-24,27,33-36,38-40,42-43,45-51,54-55,64,66-68H,17,25-26,28-31H2,1-16H3,(H,59,71)(H,60,69)/b24-23+,32-27+/t33-,34+,35-,36+,38-,39-,40?,42-,43-,45+,46-,47+,48-,49-,50+,51+,54+,55+/m1/s1

Standard InChI Key:  YPPPIAYDQUIISI-HPFGJKMJSA-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: 1119.40

Molecular Weight (Monoisotopic): 1118.6614

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