ID: ALA4289587

Max Phase: Preclinical

Molecular Formula: C78H84Cl2N8O25S

Molecular Weight: 1636.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCS(=O)(=O)N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]3NC(=O)[C@H](NC(O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O

Standard InChI:  InChI=1S/C78H84Cl2N8O25S/c1-3-4-5-6-7-8-9-10-11-12-21-114(107,108)88-63-38-15-18-51(94)55(28-38)109-44-25-40(24-42(91)31-44)61-73(101)85-62-41-29-56(110-53-19-13-36(22-47(53)79)23-49(71(99)83-61)82-75(63)103)67(96)57(30-41)111-54-20-16-39(27-48(54)80)70(113-78-65(81-35(2)90)69(98)68(97)58(34-89)112-78)66-76(104)86-64(77(105)106)46-32-43(92)33-52(95)59(46)45-26-37(14-17-50(45)93)60(72(100)87-66)84-74(62)102/h13-20,22,24-33,49,58,60-66,68-70,74,78,84,88-89,91-98,102H,3-12,21,23,34H2,1-2H3,(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:  NVRVLKHIKRWYIY-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: 1636.53

Molecular Weight (Monoisotopic): 1634.4645

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