[3H]PD140376   

GtoPdb Ligand ID: 3478

Synonyms: [3H]-PD140,376 | [3H]PD 140376
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 146.54
Molecular weight 572.3
XLogP 4.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(NC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(cc1)N
Isomeric SMILES OC(=O)C[C@@H](NC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1cc([3H])c(c(c1)[3H])N
InChI InChI=1S/C33H40N4O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17,34H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22?,23?,26-,30?,33+/m0/s1/i8T,9T
InChI Key ADYHBZJCWPIGJS-CXVPADNPSA-N
Classification
Compound class Synthetic organic
Synonyms
[3H]-PD140,376 | [3H]PD 140376
Database Links
GtoPdb PubChem SID 178100469
PubChem CID 91827344
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