2-((4-(((S)-1-(4-Bromophenyl)ethyl)amino)-6-(5-((2-trifluoromethoxy)phenyl)sulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl)amino)-N-ethyl-2,3-dihydro-1Hindene-2-carboxamide

ID: ALA3298196

Chembl Id: CHEMBL3298196

PubChem CID: 90645232

Max Phase: Preclinical

Molecular Formula: C35H36BrF3N8O4S

Molecular Weight: 801.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)C1(Nc2nc(N[C@@H](C)c3ccc(Br)cc3)nc(N3CC4CC3CN4S(=O)(=O)c3ccccc3OC(F)(F)F)n2)Cc2ccccc2C1

Standard InChI:  InChI=1S/C35H36BrF3N8O4S/c1-3-40-30(48)34(17-23-8-4-5-9-24(23)18-34)45-32-42-31(41-21(2)22-12-14-25(36)15-13-22)43-33(44-32)46-19-27-16-26(46)20-47(27)52(49,50)29-11-7-6-10-28(29)51-35(37,38)39/h4-15,21,26-27H,3,16-20H2,1-2H3,(H,40,48)(H2,41,42,43,44,45)/t21-,26?,27?/m0/s1

Standard InChI Key:  OBRPNIJJBQWHCS-HTFLBPPUSA-N

Alternative Forms

1. Parent:

   

   ALA3298196

   2-[[4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-6-[5-[2-(trifluoromethoxy)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3,5-triazin-2-yl]amino]-N-ethyl-1,3-dihydroindene-2-carboxamide

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: 801.69

Molecular Weight (Monoisotopic): 800.1716

AlogP: 5.44

#Rotatable Bonds: 11

Polar Surface Area: 141.68

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.09

CX Basic pKa: 8.02

CX LogP: 7.57

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -1.05

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