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Compounds
ALA3297752

1-(6-(4-(2-(4-(3,4-dichlorophenethylamino)-6-(5-(3-(trifluoromethyl)benzoyl)-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: ALA3297752

Chembl Id: CHEMBL3297752

PubChem CID: 90645229

Max Phase: Preclinical

Molecular Formula: C69H77Cl2F3N11O9S2+

Molecular Weight: 1396.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Nc4nc(NCCc5ccc(Cl)c(Cl)c5)nc(N5CC6CC5CN6C(=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/C69H76Cl2F3N11O9S2/c1-6-82-56-27-24-50(95(89,90)91)37-52(56)66(2,3)58(82)20-15-21-59-67(4,5)53-38-51(96(92,93)94)25-28-57(53)83(59)33-13-7-8-22-60(86)75-30-11-12-31-76-62(88)68(39-45-16-9-10-17-46(45)40-68)81-64-78-63(77-32-29-43-23-26-54(70)55(71)34-43)79-65(80-64)85-42-48-36-49(85)41-84(48)61(87)44-18-14-19-47(35-44)69(72,73)74/h9-10,14-21,23-28,34-35,37-38,48-49H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,75,76,77,78,79,80,81,86,88,89,90,91,92,93,94)/p+1

Standard InChI Key: HPBPUWLNIZCGEL-UHFFFAOYSA-O

Alternative Forms

Parent:

ALA3297752
(2E)-2-[(E)-3-[1-[6-[4-[[2-[[4-[2-(3,4-dichlorophenyl)ethylamino]-6-[5-[3-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,5-triazin-2-yl]amino]-1,3-dihydroindene-2-carbonyl]amino]butylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-

Associated Targets(Human)

ITGAL Tclin Leukocyte adhesion glycoprotein LFA-1 alpha (170 Activities)

Discover Target: ITGAL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1396.48	Molecular Weight (Monoisotopic): 1394.4671	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. 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