Adh-1
(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
Molecular Identity
Adh-1
(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
PubChem CID: 9916058
2D Structure
Properties
C22H34N8O6S2
Molecular Formula
570.70
Molecular Weight
g/mol
570.2043
Exact Mass
Da
-1.7
XLogP
Drug-like (Lipinski: < 5)
268
TPSA
May have limited oral absorption
7
H-Bond Donors
9
H-Bond Acceptors
907
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)CIsomeric SMILES
SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)CSynonyms(20)
Exherin229971-81-7ADH-1ADH 1Cys-his-ala-val-cysB058ME29VUNSC-729477DTXSID4044036L-Cysteinamide, N-acetyl-L-cysteinyl-L-histidyl-l-alanyl-L-valyl-, cyclic (1-5)-disulfide(4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamideRefChem:553039DTXCID401012044Exherin free base(4R,7S,10S,13S,16R)-13-((1H-imidazol-5-yl)methyl)-16-acetamido-7-isopropyl-10-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxamide229971-81-7 (free base)
Data from PubChem (NCBI)
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