ID: ALA4528305

Max Phase: Preclinical

Molecular Formula: C53H87BN4O17

Molecular Weight: 1063.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCNC(=O)CCc3cccc4c3B(O)OC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI:  InChI=1S/C53H87BN4O17/c1-15-38-53(10)45(74-50(63)75-53)33(6)58(13)27-29(2)25-51(8,64)44(72-48-42(60)37(57(11)12)24-30(3)68-48)31(4)43(32(5)47(61)70-38)71-40-26-52(9,66-14)46(34(7)69-40)73-49(62)56-23-17-22-55-39(59)21-20-35-18-16-19-36-28-67-54(65)41(35)36/h16,18-19,29-34,37-38,40,42-46,48,60,64-65H,15,17,20-28H2,1-14H3,(H,55,59)(H,56,62)/t29-,30-,31+,32-,33-,34+,37+,38-,40+,42-,43+,44-,45-,46+,48+,51-,52-,53-/m1/s1

Standard InChI Key:  GTTNKGAVEAXSTK-VRARGAMRSA-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: 1063.10

Molecular Weight (Monoisotopic): 1062.6159

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. Janas A, Przybylski P..  (2019)  14- and 15-membered lactone macrolides and their analogues and hybrids: structure, molecular mechanism of action and biological activity.,  182  [PMID:31499358] [10.1016/j.ejmech.2019.111662]

2. Fernandes GFS, Denny WA, Dos Santos JL..  (2019)  Boron in drug design: Recent advances in the development of new therapeutic agents.,  179  [PMID:31288128] [10.1016/j.ejmech.2019.06.092]

Source

Source(1):

• Scientific Literature