Atn-161
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
Molecular Identity
Atn-161
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
PubChem CID: 9960285
2D Structure
Properties
C23H35N9O8S
Molecular Formula
597.60
Molecular Weight
g/mol
597.2329
Exact Mass
Da
-4.7
XLogP
Drug-like (Lipinski: < 5)
273
TPSA
May have limited oral absorption
9
H-Bond Donors
10
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NIsomeric SMILES
SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)NSynonyms(20)
ATN-161262438-43-7ATN 161Ac-PHSCN-NH2XW0H5LE42KL-Aspartamide, 1-acetyl-L-prolyl-L-histidyl-L-seryl-L-cysteinyl-DTXSID60180877RefChem:115440DTXCID00103368Alpha V Beta 1 Inhibitor ATN-161ATN-161 free base(S)-2-((R)-2-((S)-2-((S)-2-((S)-1-Acetylpyrrolidine-2-carboxamido)-3-(1H-imidazol-4-yl)propanamido)-3-hydroxypropanamido)-3-mercaptopropanamido)succinamide(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamideATN161UNII-XW0H5LE42K
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Atn-161
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