Abarelix
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular Identity
Abarelix
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
PubChem CID: 16131215
Abarelix is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as an antineoplastic agent and a hormone antagonist.
2D Structure
Properties
C72H95ClN14O14
Molecular Formula
1416.10
Molecular Weight
g/mol
1414.6841
Exact Mass
Da
3.7
XLogP
Drug-like (Lipinski: < 5)
425
TPSA
May have limited oral absorption
13
H-Bond Donors
16
H-Bond Acceptors
2770
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N(C)C(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)CIsomeric SMILES
SMILES: C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)CSynonyms(20)
Abarelix183552-38-7PlenaxisPPI-149R-3827R3827CHEBI:337298DTXSID20171443W486SJ5824R382R-382abarelixumRefChem:58461DTXCID4093934L02XB01
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Abarelix
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