ML-18   

GtoPdb Ligand ID: 8505

Compound class: Synthetic organic
Comment: ML-18 is reported as a non-peptide antagonist of the bombesin BB3 receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 138.39
Molecular weight 569.26
XLogP 5.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)C1(CCCCC1)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES COc1ccc(cc1)C1(CCCCC1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1
InChI Key JOKVJNCYOSFDGC-LJAQVGFWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}-2-{[(4-nitrophenyl)carbamoyl]amino}propanamide
Database Links
GtoPdb PubChem SID 252166713
PubChem CID 91827363
Search Google for chemical match using the InChIKey JOKVJNCYOSFDGC-LJAQVGFWSA-N
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Search UniChem for chemical match using the InChIKey JOKVJNCYOSFDGC-LJAQVGFWSA-N
Search UniChem for chemicals with the same backbone JOKVJNCYOSFDGC

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Tocris
ML 18
Cat. No. 5599