1-(6-(4-(2-(4-(3,4-dichlorophenethylamino)-6-(5-(3-(trifluoromethyl)phenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-ylamino)-2,3-dihydro-1H-indene-2-carboxamido)butylamino)-6-oxohexyl)-2-((1E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-enyl)-3,3-dimethyl-5-sulfo-3H-indolium

ID: ALA3298661

Chembl Id: CHEMBL3298661

PubChem CID: 90645230

Max Phase: Preclinical

Molecular Formula: C68H77Cl2F3N11O10S3+

Molecular Weight: 1432.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Nc4nc(NCCc5ccc(Cl)c(Cl)c5)nc(N5CC6CC5CN6S(=O)(=O)c5cccc(C(F)(F)F)c5)n4)Cc4ccccc4C3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21

Standard InChI:  InChI=1S/C68H76Cl2F3N11O10S3/c1-6-81-56-27-24-50(96(89,90)91)37-52(56)65(2,3)58(81)20-15-21-59-66(4,5)53-38-51(97(92,93)94)25-28-57(53)82(59)33-13-7-8-22-60(85)74-30-11-12-31-75-61(86)67(39-44-16-9-10-17-45(44)40-67)80-63-77-62(76-32-29-43-23-26-54(69)55(70)34-43)78-64(79-63)83-41-48-36-47(83)42-84(48)95(87,88)49-19-14-18-46(35-49)68(71,72)73/h9-10,14-21,23-28,34-35,37-38,47-48H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,74,75,76,77,78,79,80,85,86,89,90,91,92,93,94)/p+1

Standard InChI Key:  BPSJWUVVHBNXSD-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA3298661

   CID 90645230

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1432.53

Molecular Weight (Monoisotopic): 1430.4341

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References

1. Kollmann CS, Bai X, Tsai CH, Yang H, Lind KE, Skinner SR, Zhu Z, Israel DI, Cuozzo JW, Morgan BA, Yuki K, Xie C, Springer TA, Shimaoka M, Evindar G..  (2014)  Application of encoded library technology (ELT) to a protein-protein interaction target: discovery of a potent class of integrin lymphocyte function-associated antigen 1 (LFA-1) antagonists.,  22  (7): [PMID:24593905] [10.1016/j.bmc.2014.01.050]

Source

Source(1):

• Scientific Literature