ID: ALA4288393

Max Phase: Preclinical

Molecular Formula: C73H66Cl2N8O25S

Molecular Weight: 1558.34

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)c5ccc(C)cc5)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/C73H66Cl2N8O25S/c1-28-3-9-39(10-4-28)109(102,103)83-58-32-7-12-46(89)50(21-32)104-38-18-34(17-36(86)24-38)56-68(96)80-57-35-22-51(105-48-13-5-30(15-42(48)74)16-44(66(94)78-56)77-70(58)98)62(91)52(23-35)106-49-14-8-33(20-43(49)75)65(108-73-60(76-29(2)85)64(93)63(92)53(27-84)107-73)61-71(99)81-59(72(100)101)41-25-37(87)26-47(90)54(41)40-19-31(6-11-45(40)88)55(67(95)82-61)79-69(57)97/h3-15,17-26,44,53,55-61,63-65,69,73,79,83-84,86-93,97H,16,27H2,1-2H3,(H,76,85)(H,77,98)(H,78,94)(H,80,96)(H,81,99)(H,82,95)(H,100,101)/t44-,53-,55-,56+,57-,58-,59-,60-,61-,63-,64-,65-,69?,73+/m1/s1

Standard InChI Key:  QHFNRHPDPUKUAQ-PDXZOSCPSA-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: 1558.34

Molecular Weight (Monoisotopic): 1556.3237

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