Edp-305
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
Molecular Identity
Edp-305
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
PubChem CID: 121428882
2D Structure
Properties
C36H58N2O5S
Molecular Formula
630.90
Molecular Weight
g/mol
630.4066
Exact Mass
Da
8.2
XLogP
Above Lipinski threshold
124
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
1120
Complexity
SMILES
Canonical SMILES
SMILES: CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCNC(=O)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C)C)C)OIsomeric SMILES
SMILES: CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCNC(=O)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C)C)C)OSynonyms(20)
EDP-3051933507-63-17716RH2FJTEDP305RefChem:9208394-(1,1-Dimethylethyl)-N-[[[(3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxy-24-norcholan-23-yl]amino]carbonyl]benzenesulfonamideorb1744190CHEMBL5841645EDP 305 [WHO-DD]SCHEMBL17860330US10208081, Example 3BDBM350697DTXSID601359523EDP-305?US10208081, Example 77
Data from PubChem (NCBI)
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Drug Network
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