ID: ALA4468477

Max Phase: Preclinical

Molecular Formula: C53H85N3O15

Molecular Weight: 1004.27

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(CC)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/C53H85N3O15/c1-15-40-36(28-67-52-48(66-14)47(65-13)44(61)33(7)69-52)24-29(3)22-23-38(57)30(4)25-35(26-37(49(63)54-53(8,9)10)56(16-2)50(64)34-20-18-17-19-21-34)46(31(5)39(58)27-41(59)70-40)71-51-45(62)42(55(11)12)43(60)32(6)68-51/h17-24,30-33,35-37,39-40,42-48,51-52,58,60-62H,15-16,25-28H2,1-14H3,(H,54,63)/b23-22+,29-24+/t30-,31+,32-,33+,35-,36-,37?,39-,40-,42+,43-,44+,45-,46-,47+,48+,51+,52+/m1/s1

Standard InChI Key:  FEKVBHAHCBEGGG-KPBNMUSSSA-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: 1004.27

Molecular Weight (Monoisotopic): 1003.5981

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