(S,E)-2-(2,6-dichlorobenzamido)-5-[4-(methyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid
(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
Molecular Identity
(S,E)-2-(2,6-dichlorobenzamido)-5-[4-(methyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid
(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
PubChem CID: 11518839
2D Structure
Properties
C23H20Cl2N4O3
Molecular Formula
471.30
Molecular Weight
g/mol
470.0912
Exact Mass
Da
5
XLogP
Above Lipinski threshold
95.4
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
641
Complexity
SMILES
Canonical SMILES
SMILES: CN(C1=CC=C(C=C1)C=CCC(C(=O)O)NC(=O)C2=C(C=CC=C2Cl)Cl)C3=NC=CC=N3Isomeric SMILES
SMILES: CN(C1=CC=C(C=C1)/C=C/C[C@@H](C(=O)O)NC(=O)C2=C(C=CC=C2Cl)Cl)C3=NC=CC=N3Synonyms(4)
TRK-170SCHEMBL1121118ZKQVWGWBOWLLFL-XUYKHGSPSA-N(S,E)-2-(2,6-dichlorobenzamido)-5-[4-(methyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid
Data from PubChem (NCBI)
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Molecular Structure
(S,E)-2-(2,6-dichlorobenzamido)-5-[4-(methyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid
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Drug Network
Trials and conditions connected to (S,E)-2-(2,6-dichlorobenzamido)-5-[4-(methyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid
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