ID: ALA3706534

PubChem CID: 122197284

Max Phase: Preclinical

Molecular Formula: C37H65NO12

Molecular Weight: 715.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[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@]2(C)C[C@@H](C)[C@]3(O[C@@]1(C)[C@H](O)[C@H]3C)O2

Standard InChI:  InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35+,36-,37-/m1/s1

Standard InChI Key:  YKAVHPRGGAUFDN-RLQZAVHXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3706534

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 715.92

Molecular Weight (Monoisotopic): 715.4507

AlogP: 2.99

#Rotatable Bonds: 7

Polar Surface Area: 154.84

Molecular Species: BASE

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.58

CX Basic pKa: 9.08

CX LogP: 4.04

CX LogD: 2.36

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.33

Np Likeness Score: 1.74

References

1. Krasniqi S, Matzneller P, Kinzig M, Sörgel F, Hüttner S, Lackner E, Müller M, Zeitlinger M..  (2012)  Blood, tissue, and intracellular concentrations of erythromycin and its metabolite anhydroerythromycin during and after therapy.,  56  (2): [PMID:22083477] [10.1128/aac.05490-11]

Source

Source(1):

• Curated Drug Metabolism Pathways