ID: ALA2316671

Max Phase: Preclinical

Molecular Formula: C38H56N2O11S

Molecular Weight: 748.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[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(=N\OCC#Cc2cccs2)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI:  InChI=1S/C38H56N2O11S/c1-12-28-38(8)33(50-36(44)51-38)23(4)29(39-46-17-13-15-26-16-14-18-52-26)21(2)20-37(7,45-11)32(24(5)30(41)25(6)34(43)48-28)49-35-31(42)27(40(9)10)19-22(3)47-35/h14,16,18,21-25,27-28,31-33,35,42H,12,17,19-20H2,1-11H3/b39-29+/t21-,22-,23+,24+,25-,27+,28-,31-,32-,33-,35+,37-,38-/m1/s1

Standard InChI Key:  AKWFOBZIALPHTM-LFJGIEHRSA-N

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

Properties

Molecular Weight: 748.94

Molecular Weight (Monoisotopic): 748.3605

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 151.65

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa: 8.27

CX LogP: 6.65

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: 1.09

References

1. Liang JH, An K, Lv W, Cushman M, Wang H, Xu YC..  (2013)  Synthesis, antibacterial activity and docking of 14-membered 9-O-(3-arylalkyl) oxime 11,12-cyclic carbonate ketolides.,  59  [PMID:23202851] [10.1016/j.ejmech.2012.10.054]

Source

Source(1):

• Scientific Literature