N1-((2S)-1-((2-(4-(2-((6-fluoropyridin-3-yl)amino)-2-oxoacetamido)-1-azaspiro[5.5]undecan-1-yl)ethyl)amino)-5-guanidino-1-oxopentan-2-yl)-N4-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaheptatriacontan-37-yl)succinamide tris(2,2,2-trifluoroacetate)

ID: ALA5182018

Chembl Id: CHEMBL5182018

PubChem CID: 168275207

Max Phase: Preclinical

Molecular Formula: C60H98F10N10O23

Molecular Weight: 1175.40

Names and Identifiers

Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(F)nc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C54H95FN10O17.3C2HF3O2/c1-71-20-21-73-24-25-75-28-29-77-32-33-79-36-37-81-40-41-82-39-38-80-35-34-78-31-30-76-27-26-74-23-22-72-19-16-58-48(66)9-10-49(67)64-46(6-5-14-60-53(56)57)50(68)59-15-18-65-17-11-44(42-54(65)12-3-2-4-13-54)62-51(69)52(70)63-45-7-8-47(55)61-43-45;3*3-2(4,5)1(6)7/h7-8,43-44,46H,2-6,9-42H2,1H3,(H,58,66)(H,59,68)(H,62,69)(H,63,70)(H,64,67)(H4,56,57,60);3*(H,6,7)/t44?,46-;;;/m0.../s1

Standard InChI Key:  GUPMRLYYXYTBFX-YCYDFNDISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1175.40

Molecular Weight (Monoisotopic): 1174.6861

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References

1. 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