ID: ALA4282032

Max Phase: Preclinical

Molecular Formula: C90H101Cl2N13O28

Molecular Weight: 1883.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCOCc1cn(CCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)nn1

Standard InChI:  InChI=1S/C90H101Cl2N13O28/c1-3-4-5-6-7-8-9-10-20-127-43-52-40-104(102-100-52)19-21-124-22-23-125-24-25-126-26-27-128-44-53-41-105(103-101-53)78-48-13-16-63(111)67(34-48)129-56-31-50(30-54(108)37-56)73-85(118)97-74-51-35-68(130-65-17-11-46(28-59(65)91)29-61(83(116)95-73)94-88(78)121)79(113)69(36-51)131-66-18-14-49(33-60(66)92)82(133-90-76(93-45(2)107)81(115)80(114)70(42-106)132-90)77-87(120)98-75(89(122)123)58-38-55(109)39-64(112)71(58)57-32-47(12-15-62(57)110)72(84(117)99-77)96-86(74)119/h11-18,28,30-41,61,70,72-78,80-82,86,90,96,106,108-115,119H,3-10,19-27,29,42-44H2,1-2H3,(H,93,107)(H,94,121)(H,95,116)(H,97,118)(H,98,120)(H,99,117)(H,122,123)/t61-,70-,72-,73+,74-,75-,76-,77-,78-,80-,81-,82-,86?,90+/m1/s1

Standard InChI Key:  NRKDCVNBQYJYQA-LCJVUTFSSA-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: 1883.77

Molecular Weight (Monoisotopic): 1881.6256

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. Szűcs Z, Kelemen V, Le Thai S, Csávás M, Rőth E, Batta G, Stevaert A, Vanderlinden E, Naesens L, Herczegh P, Borbás A..  (2018)  Structure-activity relationship studies of lipophilic teicoplanin pseudoaglycon derivatives as new anti-influenza virus agents.,  157  [PMID:30170320] [10.1016/j.ejmech.2018.08.058]

Source

Source(1):

• Scientific Literature