ID: ALA4560683

Max Phase: Preclinical

Molecular Formula: C100H119Cl2N11O31

Molecular Weight: 2042.00

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](OC(=O)NCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)C6NC(=O)[C@@H](Cc7ccc(c(Cl)c7)Oc7cc5cc(c7O)Oc5ccc(cc5Cl)[C@H]4O)NC(=O)[C@H](N)c4ccc(O)c(c4)Oc4cc(O)cc6c4)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C

Standard InChI:  InChI=1S/C100H119Cl2N11O31/c1-15-71-100(10)85(143-97(131)144-100)46(6)113(13)41-42(2)39-98(8,132)84(141-95-81(120)62(112(11)12)26-43(3)134-95)44(4)83(45(5)94(129)139-71)140-72-40-99(9,133-14)86(47(7)135-72)142-96(130)105-25-24-104-89(124)78-58-37-55(115)38-65(118)73(58)57-31-50(18-20-63(57)116)75-90(125)111-79(93(128)110-78)80(119)51-19-23-67(60(102)32-51)138-70-35-53-34-69(82(70)121)137-66-22-16-48(27-59(66)101)28-61-87(122)107-76(91(126)109-77(53)92(127)108-75)52-29-54(114)36-56(30-52)136-68-33-49(17-21-64(68)117)74(103)88(123)106-61/h16-23,27,29-38,42-47,61-62,71-72,74-81,83-86,95,114-121,132H,15,24-26,28,39-41,103H2,1-14H3,(H,104,124)(H,105,130)(H,106,123)(H,107,122)(H,108,127)(H,109,126)(H,110,128)(H,111,125)/t42-,43-,44+,45-,46-,47+,61-,62+,71-,72+,74-,75-,76?,77-,78+,79+,80-,81-,83+,84-,85-,86+,95+,98-,99-,100+/m1/s1

Standard InChI Key:  WWNJYNMANNTTGS-QBRGGOTISA-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: 2042.00

Molecular Weight (Monoisotopic): 2039.7451

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. Tevyashova AN, Bychkova EN, Korolev AM, Isakova EB, Mirchink EP, Osterman IA, Erdei R, Szücs Z, Batta G..  (2019)  Synthesis and evaluation of biological activity for dual-acting antibiotics on the basis of azithromycin and glycopeptides.,  29  (2): [PMID:30473176] [10.1016/j.bmcl.2018.11.038]

Source

Source(1):

• Scientific Literature