Lirodegimod
[2-[[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
Molecular Identity
Lirodegimod
[2-[[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
PubChem CID: 155188924
2D Structure
Properties
C60H74ClN10O14PS
Molecular Formula
1257.80
Molecular Weight
g/mol
1256.4533
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
381
TPSA
May have limited oral absorption
9
H-Bond Donors
16
H-Bond Acceptors
2560
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCC4=C(C(=CC=C4)OCC(CCC(=O)N)NC(=O)C5CCC6N5C(=O)C(CN(CC6)C(=O)C)NC(=O)C7=CC8=C(N7)C=CC(=C8)C(=O)P(=O)(O)O)Cl)OIsomeric SMILES
SMILES: CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCC4=C(C(=CC=C4)OC[C@H](CCC(=O)N)NC(=O)[C@@H]5CC[C@H]6N5C(=O)[C@H](CN(CC6)C(=O)C)NC(=O)C7=CC8=C(N7)C=CC(=C8)C(=O)P(=O)(O)O)Cl)OSynonyms(20)
lirodegimod2502186-79-84Q6ZHJ2MNARefChem:1088500KT-333lirodegimod [INN]orb2564335orb2646822CHEMBL6068021SCHEMBL22525985SCHEMBL30483551YQF2578EX-A9176AT51014BP-43798
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Lirodegimod
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