ID: ALA4278054

Max Phase: Preclinical

Molecular Formula: C72H64Cl2N8O25S

Molecular Weight: 1544.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](NS(=O)(=O)c5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(O)N[C@H]3C(=O)N[C@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C72H64Cl2N8O25S/c1-28(84)75-59-63(92)62(91)52(27-83)106-72(59)107-64-32-10-14-48(42(74)20-32)105-51-23-34-22-50(61(51)90)104-47-13-7-29(15-41(47)73)16-43-65(93)77-55(33-17-35(85)24-37(18-33)103-49-21-31(9-12-45(49)88)57(69(97)76-43)82-108(101,102)38-5-3-2-4-6-38)67(95)79-56(34)68(96)78-54-30-8-11-44(87)39(19-30)53-40(25-36(86)26-46(53)89)58(71(99)100)80-70(98)60(64)81-66(54)94/h2-15,17-26,43,52,54-60,62-64,68,72,78,82-83,85-92,96H,16,27H2,1H3,(H,75,84)(H,76,97)(H,77,93)(H,79,95)(H,80,98)(H,81,94)(H,99,100)/t43-,52-,54-,55+,56-,57-,58-,59-,60-,62-,63-,64-,68?,72+/m1/s1

Standard InChI Key:  SCNGBBOSSQYDJG-DEMKFUFLSA-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: 1544.31

Molecular Weight (Monoisotopic): 1542.3080

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