ID: ALA4290658

Max Phase: Preclinical

Molecular Formula: C74H67Cl2N9O26S

Molecular Weight: 1601.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]4NC(=O)[C@H](NC(O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)cc1

Standard InChI:  InChI=1S/C74H67Cl2N9O26S/c1-28(87)77-36-7-9-40(10-8-36)112(105,106)85-59-32-5-12-47(92)51(21-32)107-39-18-34(17-37(89)24-39)57-69(99)82-58-35-22-52(108-49-13-3-30(15-43(49)75)16-45(67(97)80-57)79-71(59)101)63(94)53(23-35)109-50-14-6-33(20-44(50)76)66(111-74-61(78-29(2)88)65(96)64(95)54(27-86)110-74)62-72(102)83-60(73(103)104)42-25-38(90)26-48(93)55(42)41-19-31(4-11-46(41)91)56(68(98)84-62)81-70(58)100/h3-15,17-26,45,54,56-62,64-66,70,74,81,85-86,89-96,100H,16,27H2,1-2H3,(H,77,87)(H,78,88)(H,79,101)(H,80,97)(H,82,99)(H,83,102)(H,84,98)(H,103,104)/t45-,54-,56-,57+,58-,59-,60-,61-,62-,64-,65-,66-,70?,74+/m1/s1

Standard InChI Key:  SVDHREQSRSSABE-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: 1601.36

Molecular Weight (Monoisotopic): 1599.3295

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