(2R,2'R,3R,3'R,4S,4'S)-2,2'-((41R,41'R,42R,42'R)-1,1'-(1,1'-(2,2-bis((4-((41R,42R)-41-((2R,3R,4S)-3-acetamido-6-carboxy-4-guanidino-3,4-dihydro-2H-pyran-2-yl)-42,43-dihydroxy-39-oxo-2,5,8,11,14,17,20,23,26,29,32,35,40-tridecaoxa-38-azatritetracontyl)-1H-1,2,3-triazol-1-yl)methyl)propane-1,3-diyl)bis(1H-1,2,3-triazole-4,1-diyl))bis(42,43-dihydroxy-39-oxo-2,5,8,11,14,17,20,23,26,29,32,35,40-tridecaoxa-38-azatritetracontane-41,1-diyl))bis(3-acetamido-4-guanidino-3,4-dihydro-2H-pyran-6-carboxylic acid)

ID: ALA4549718

Chembl Id: CHEMBL4549718

PubChem CID: 155550505

Max Phase: Preclinical

Molecular Formula: C165H292N32O80

Molecular Weight: 4004.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N

Standard InChI:  InChI=1S/C165H292N32O80/c1-121(202)178-141-129(182-157(166)167)101-137(153(210)211)270-149(141)145(133(206)109-198)274-161(218)174-5-9-222-13-17-226-21-25-230-29-33-234-37-41-238-45-49-242-53-57-246-61-65-250-69-73-254-77-81-258-85-89-262-93-97-266-113-125-105-194(190-186-125)117-165(118-195-106-126(187-191-195)114-267-98-94-263-90-86-259-82-78-255-74-70-251-66-62-247-58-54-243-50-46-239-42-38-235-34-30-231-26-22-227-18-14-223-10-6-175-162(219)275-146(134(207)110-199)150-142(179-122(2)203)130(183-158(168)169)102-138(271-150)154(212)213,119-196-107-127(188-192-196)115-268-99-95-264-91-87-260-83-79-256-75-71-252-67-63-248-59-55-244-51-47-240-43-39-236-35-31-232-27-23-228-19-15-224-11-7-176-163(220)276-147(135(208)111-200)151-143(180-123(3)204)131(184-159(170)171)103-139(272-151)155(214)215)120-197-108-128(189-193-197)116-269-100-96-265-92-88-261-84-80-257-76-72-253-68-64-249-60-56-245-52-48-241-44-40-237-36-32-233-28-24-229-20-16-225-12-8-177-164(221)277-148(136(209)112-201)152-144(181-124(4)205)132(185-160(172)173)104-140(273-152)156(216)217/h101-108,129-136,141-152,198-201,206-209H,5-100,109-120H2,1-4H3,(H,174,218)(H,175,219)(H,176,220)(H,177,221)(H,178,202)(H,179,203)(H,180,204)(H,181,205)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H4,166,167,182)(H4,168,169,183)(H4,170,171,184)(H4,172,173,185)/t129-,130-,131-,132-,133+,134+,135+,136+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+/m0/s1

Standard InChI Key:  MIMDJFHPRWQRTI-DIOSJPNKSA-N

Alternative Forms

1. Parent:

   

   ALA4549718

   ---

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: 4004.29

Molecular Weight (Monoisotopic): 4001.9764

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. Fu L, Bi Y, Wu Y, Zhang S, Qi J, Li Y, Lu X, Zhang Z, Lv X, Yan J, Gao GF, Li X..  (2016)  Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses.,  59  (13): [PMID:27341624] [10.1021/acs.jmedchem.6b00537]

Source

Source(1):

• Scientific Literature