Mln8054
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
Molecular Identity
Mln8054
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
PubChem CID: 11712649
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid is a benzazepine.
2D Structure
Properties
C25H15ClF2N4O2
Molecular Formula
476.90
Molecular Weight
g/mol
476.0852
Exact Mass
Da
5.2
XLogP
Above Lipinski threshold
87.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
755
Complexity
SMILES
Canonical SMILES
SMILES: C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)OIsomeric SMILES
SMILES: C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)OSynonyms(20)
MLN8054869363-13-3MLN-8054MLN 8054BX854EHD63DTXSID10235987Benzoic acid, 4-((9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid4-((13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo(9.4.0.0^(2,7))pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl)amino)benzoic acidRefChem:819035DTXCID40158478Aurora Kinase Inhibitor MLN80544-((13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo(9.4.0.02,?)pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl)amino)benzoic acid4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid4-((9-chloro-7-(2,6-difluorophenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)benzoic acid
Data from PubChem (NCBI)
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