NA

ID: ALA4292963

Chembl Id: CHEMBL4292963

PubChem CID: 145986971

Max Phase: Preclinical

Molecular Formula: C72H72Cl2N8O25S

Molecular Weight: 1552.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCS(=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/C72H72Cl2N8O25S/c1-3-4-5-6-15-108(101,102)82-57-32-9-12-45(88)49(22-32)103-38-19-34(18-36(85)25-38)55-67(95)79-56-35-23-50(104-47-13-7-30(16-41(47)73)17-43(65(93)77-55)76-69(57)97)61(90)51(24-35)105-48-14-10-33(21-42(48)74)64(107-72-59(75-29(2)84)63(92)62(91)52(28-83)106-72)60-70(98)80-58(71(99)100)40-26-37(86)27-46(89)53(40)39-20-31(8-11-44(39)87)54(66(94)81-60)78-68(56)96/h7-14,16,18-27,43,52,54-60,62-64,68,72,78,82-83,85-92,96H,3-6,15,17,28H2,1-2H3,(H,75,84)(H,76,97)(H,77,93)(H,79,95)(H,80,98)(H,81,94)(H,99,100)/t43-,52-,54-,55+,56-,57-,58-,59-,60-,62-,63-,64-,68?,72+/m1/s1

Standard InChI Key:  ZOYMOZRGIVUILN-DEMKFUFLSA-N

Alternative Forms

1. Parent:

   

   ALA4292963

   ---

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

Calculated Properties

Molecular Weight: 1552.37

Molecular Weight (Monoisotopic): 1550.3706

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