N1-((2S)-1-(2-(4-(2-(4-chlorophenylamino)-2-oxoacetamido)-1-azaspiro[5.5]undecan-1-yl)ethylamino)-5-guanidino-1-oxopentan-2-yl)-N4-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaheptatriacontan-37-yl)succinamide bis(2,2,2-trifluoroacetate)

ID: ALA4871566

Chembl Id: CHEMBL4871566

PubChem CID: 164622018

Max Phase: Preclinical

Molecular Formula: C59H98ClF6N9O21

Molecular Weight: 1190.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C55H96ClN9O17.2C2HF3O2/c1-71-22-23-73-26-27-75-30-31-77-34-35-79-38-39-81-42-43-82-41-40-80-37-36-78-33-32-76-29-28-74-25-24-72-21-18-59-49(66)11-12-50(67)64-48(6-5-16-61-54(57)58)51(68)60-17-20-65-19-13-47(44-55(65)14-3-2-4-15-55)63-53(70)52(69)62-46-9-7-45(56)8-10-46;2*3-2(4,5)1(6)7/h7-10,47-48H,2-6,11-44H2,1H3,(H,59,66)(H,60,68)(H,62,69)(H,63,70)(H,64,67)(H4,57,58,61);2*(H,6,7)/t47?,48-;;/m0../s1

Standard InChI Key:  SHUMXNKSMKHJGJ-ZATIRFRLSA-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

Calculated Properties

Molecular Weight: 1190.87

Molecular Weight (Monoisotopic): 1189.6613

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References

1. Kobayakawa T, Tsuji K, Konno K, Himeno A, Masuda A, Yang T, Takahashi K, Ishida Y, Ohashi N, Kuwata T, Matsumoto K, Yoshimura K, Sakawaki H, Miura T, Harada S, Matsushita S, Tamamura H..  (2021)  Hybrids of Small-Molecule CD4 Mimics with Polyethylene Glycol Units as HIV Entry Inhibitors.,  64  (3.0): [PMID:33497209] [10.1021/acs.jmedchem.0c01153]

2. Tsuji K, Kobayakawa T, Konno K, Masuda A, Takahashi K, Ohashi N, Yoshimura K, Kuwata T, Matsushita S, Harada S, Tamamura H..  (2022)  Exploratory studies on soluble small molecule CD4 mimics as HIV entry inhibitors.,  56  [PMID:35063895] [10.1016/j.bmc.2022.116616]

Source

Source(1):

• Scientific Literature