ID: ALA2440135

Max Phase: Preclinical

Molecular Formula: C61H92N2O18

Molecular Weight: 1141.40

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]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/C61H92N2O18/c1-18-43-61(11)52(80-58(68)81-61)35(4)46(64)33(2)30-59(9,69-16)51(78-56-47(65)42(62(12)13)29-34(3)72-56)36(5)48(37(6)54(66)75-43)76-44-31-60(10,70-17)53(39(8)73-44)79-57-50(77-55(67)41-27-23-20-24-28-41)45(63(14)15)49(38(7)74-57)71-32-40-25-21-19-22-26-40/h19-28,33-39,42-45,47-53,56-57,65H,18,29-32H2,1-17H3/t33-,34-,35+,36+,37-,38-,39+,42+,43-,44+,45+,47-,48+,49-,50-,51-,52-,53+,56+,57+,59+,60-,61-/m1/s1

Standard InChI Key:  PMYMGTUYKMQUMZ-YRJUVBHASA-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: 1141.40

Molecular Weight (Monoisotopic): 1140.6345

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