ID: ALA4294699

Max Phase: Preclinical

Molecular Formula: C78H68Cl2N8O25S

Molecular Weight: 1620.41

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(-c6ccccc6)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/C78H68Cl2N8O25S/c1-32(90)81-65-69(98)68(97)58(31-89)112-78(65)113-70-38-12-18-54(48(80)24-38)111-57-27-40-26-56(67(57)96)110-53-17-7-33(19-47(53)79)20-49-71(99)83-61(73(101)85-62(40)74(102)84-60-36-10-15-50(93)45(23-36)59-46(29-42(92)30-52(59)95)64(77(105)106)86-76(104)66(70)87-72(60)100)39-21-41(91)28-43(22-39)109-55-25-37(11-16-51(55)94)63(75(103)82-49)88-114(107,108)44-13-8-35(9-14-44)34-5-3-2-4-6-34/h2-19,21-30,49,58,60-66,68-70,74,78,84,88-89,91-98,102H,20,31H2,1H3,(H,81,90)(H,82,103)(H,83,99)(H,85,101)(H,86,104)(H,87,100)(H,105,106)/t49-,58-,60-,61+,62-,63-,64-,65-,66-,68-,69-,70-,74?,78+/m1/s1

Standard InChI Key:  BETRRTACPBAPNI-DDXPPTHOSA-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: 1620.41

Molecular Weight (Monoisotopic): 1618.3393

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