ID: ALA2441932

Max Phase: Preclinical

Molecular Formula: C53H86N2O16

Molecular Weight: 1007.27

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(C)=C/[C@]1(C)O

Standard InChI:  InChI=1S/C53H86N2O16/c1-18-37-51(9,61)25-28(2)40(56)29(3)26-52(10,62-16)45(70-49-42(58)36(54(12)13)24-30(4)64-49)31(5)43(32(6)47(59)67-37)68-38-27-53(11,63-17)46(34(8)65-38)71-50-44(39(55(14)15)41(57)33(7)66-50)69-48(60)35-22-20-19-21-23-35/h19-23,25,29-34,36-39,41-46,49-50,57-58,61H,18,24,26-27H2,1-17H3/b28-25+/t29-,30-,31+,32-,33-,34+,36+,37-,38+,39+,41-,42-,43+,44-,45-,46+,49+,50+,51+,52+,53-/m1/s1

Standard InChI Key:  HDDKGHCEDWHQNQ-RPCPKYRZSA-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: 1007.27

Molecular Weight (Monoisotopic): 1006.5977

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