ID: ALA2441783

Max Phase: Preclinical

Molecular Formula: C54H88N2O17

Molecular Weight: 1037.29

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](OCc4ccccc4)[C@H](N(C)C)[C@H]3O)[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/C54H88N2O17/c1-18-37-54(11)46(72-51(61)73-54)30(4)40(57)28(2)25-52(9,62-16)45(70-49-41(58)36(55(12)13)24-29(3)65-49)31(5)43(32(6)48(60)68-37)69-38-26-53(10,63-17)47(34(8)66-38)71-50-42(59)39(56(14)15)44(33(7)67-50)64-27-35-22-20-19-21-23-35/h19-23,28-34,36-39,41-47,49-50,58-59H,18,24-27H2,1-17H3/t28-,29-,30+,31+,32-,33-,34+,36+,37-,38+,39-,41-,42-,43+,44-,45-,46-,47+,49+,50+,52+,53-,54-/m1/s1

Standard InChI Key:  CEALDXCWQZWSRX-HNDACOOESA-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: 1037.29

Molecular Weight (Monoisotopic): 1036.6083

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