Molecules/Maraciclatide

Maraciclatide

2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[(3-hydroxyimino-2-methylbutan-2-yl)amino]-3-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C72H120N20O21S31698.00 g/molCID 73050806

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Molecular Identity

Maraciclatide

PubChem CID: 73050806

2D Structure

Properties

C₇₂H₁₂₀N₂₀O₂₁S₃

Molecular Formula

1698.00

Molecular Weight

g/mol

1696.8099

Exact Mass

-6.9

XLogP

Drug-like (Lipinski: < 5)

696

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

3210

Complexity

SMILES

Canonical SMILES

SMILES: CC(=NO)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCCC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(CSCC(=O)N1)C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)N)CC3=CC=CC=C3)NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)CC(=O)O)CCNC(C)(C)C(=NO)C

Isomeric SMILES

SMILES: CC(=NO)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)N)CC3=CC=CC=C3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)CCNC(C)(C)C(=NO)C

Synonyms(15)

MARACICLATIDEN9A1HIM7BA489427-17-0NC100692NC-100692maraciclatidumRefChem:155764maraciclatidaUNII-N9A1HIM7BAMaraciclatide [USAN:INN]MARACICLATIDE [INN]MARACICLATIDE [USAN]MARACICLATIDE [WHO-DD]orb1983706Q27284738

Data from PubChem (NCBI)

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Molecular Structure

Maraciclatide

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Source: PubChem

Drug Network

Trials and conditions connected to Maraciclatide

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