ID: ALA2441784

Max Phase: Preclinical

Molecular Formula: C54H86N2O18

Molecular Weight: 1051.28

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](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI:  InChI=1S/C54H86N2O18/c1-18-36-54(11)45(73-51(62)74-54)29(4)39(57)27(2)25-52(9,63-16)44(71-49-41(59)35(55(12)13)24-28(3)65-49)30(5)42(31(6)47(60)68-36)69-37-26-53(10,64-17)46(33(8)66-37)72-50-43(38(56(14)15)40(58)32(7)67-50)70-48(61)34-22-20-19-21-23-34/h19-23,27-33,35-38,40-46,49-50,58-59H,18,24-26H2,1-17H3/t27-,28-,29+,30+,31-,32-,33+,35+,36-,37+,38+,40-,41-,42+,43-,44-,45-,46+,49+,50+,52+,53-,54-/m1/s1

Standard InChI Key:  FZLYERJKZVZHFP-DMLWNERMSA-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: 1051.28

Molecular Weight (Monoisotopic): 1050.5876

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. Zhu D, Xu Y, Liu Y, Chen X, Zhao Z, Lei P..  (2013)  Synthesis of 4″-O-desosaminyl clarithromycin derivatives and their anti-bacterial activities.,  23  (23): [PMID:24139585] [10.1016/j.bmcl.2013.09.083]

Source

Source(1):

• Scientific Literature