ID: ALA4290319

Max Phase: Preclinical

Molecular Formula: C74H76Cl2N8O25S

Molecular Weight: 1580.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCS(=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/C74H76Cl2N8O25S/c1-3-4-5-6-7-8-17-110(103,104)84-59-34-11-14-47(90)51(24-34)105-40-21-36(20-38(87)27-40)57-69(97)81-58-37-25-52(106-49-15-9-32(18-43(49)75)19-45(67(95)79-57)78-71(59)99)63(92)53(26-37)107-50-16-12-35(23-44(50)76)66(109-74-61(77-31(2)86)65(94)64(93)54(30-85)108-74)62-72(100)82-60(73(101)102)42-28-39(88)29-48(91)55(42)41-22-33(10-13-46(41)89)56(68(96)83-62)80-70(58)98/h9-16,18,20-29,45,54,56-62,64-66,70,74,80,84-85,87-94,98H,3-8,17,19,30H2,1-2H3,(H,77,86)(H,78,99)(H,79,95)(H,81,97)(H,82,100)(H,83,96)(H,101,102)/t45-,54-,56-,57+,58-,59-,60-,61-,62-,64-,65-,66-,70?,74+/m1/s1

Standard InChI Key:  PDPXZUOGCQAIEJ-QIXGOCHZSA-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: 1580.43

Molecular Weight (Monoisotopic): 1578.4019

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