ID: ALA2316676

Max Phase: Preclinical

Molecular Formula: C45H60N2O12S

Molecular Weight: 853.04

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#Cc2ccc(C(=O)c3ccccc3)s2)[C@H](C)[C@H]2OC(=O)O[C@@]21C

Standard InChI:  InChI=1S/C45H60N2O12S/c1-12-34-45(8)40(58-43(52)59-45)27(4)35(46-54-22-16-19-31-20-21-33(60-31)37(49)30-17-14-13-15-18-30)25(2)24-44(7,53-11)39(28(5)36(48)29(6)41(51)56-34)57-42-38(50)32(47(9)10)23-26(3)55-42/h13-15,17-18,20-21,25-29,32,34,38-40,42,50H,12,22-24H2,1-11H3/b46-35+/t25-,26-,27+,28+,29-,32+,34-,38-,39-,40-,42+,44-,45-/m1/s1

Standard InChI Key:  ZYNSMZNREXLJGY-JZIRDJOXSA-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: 853.04

Molecular Weight (Monoisotopic): 852.3867

AlogP: 6.05

#Rotatable Bonds: 9

Polar Surface Area: 168.72

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.93

CX Basic pKa: 8.27

CX LogP: 8.24

CX LogD: 7.63

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.08

Np Likeness Score: 1.00

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