XL888
2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
Molecular Identity
XL888
2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
PubChem CID: 57748689
2D Structure
Properties
C29H37N5O3
Molecular Formula
503.60
Molecular Weight
g/mol
503.2896
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
117
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
848
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)NC1=C(C=C(C(=C1)C(=O)NC2CC3CCC(C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)NIsomeric SMILES
SMILES: CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2CC3CCC(C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)NSynonyms(20)
XL8881149705-71-42-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamideCHEMBL2204502C29H37N5O3orb1222849SCHEMBL2425587GTPL13794EX-A1668ZVB70571BDBM50486033MFCD22124888NSC772351CCG-269719NSC-772351
Data from PubChem (NCBI)
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