ID: ALA4798998

Max Phase: Preclinical

Molecular Formula: C56H83ClN6O14

Molecular Weight: 1099.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C56H83ClN6O14/c1-12-44-56(8,72)50(68)35(6)62(11)29-31(2)28-55(7,77-45(64)19-23-58-20-15-22-60-41-26-38-42(27-40(41)57)63(37-17-18-37)30-39(47(38)66)52(69)70)51(76-54-48(67)43(61(9)10)24-32(3)73-54)33(4)49(34(5)53(71)74-44)75-46(65)25-36-16-13-14-21-59-36/h13-14,16,21,26-27,30-35,37,43-44,48-51,54,58,60,67-68,72H,12,15,17-20,22-25,28-29H2,1-11H3,(H,69,70)/t31-,32-,33+,34-,35-,43+,44-,48-,49+,50-,51-,54+,55-,56-/m1/s1

Standard InChI Key:  BLIZWHHBCHRGQU-RPHKQJLFSA-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: 1099.76

Molecular Weight (Monoisotopic): 1098.5656

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. Fan BZ,Hiasa H,Lv W,Brody S,Yang ZY,Aldrich C,Cushman M,Liang JH.  (2020)  Design, synthesis and structure-activity relationships of novel 15-membered macrolides: Quinolone/quinoline-containing sidechains tethered to the C-6 position of azithromycin acylides.,  193  [PMID:32200200] [10.1016/j.ejmech.2020.112222]

Source

Source(1):

• Scientific Literature