PACLITAXEL


SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIKey RCINICONZNJXQF-MZXODVADSA-N

Chemical properties

Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 10
Molecular weight (Da) 853.3

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pKi 5.69 5.69 5.69 ChEMBL
MC5 MC5R Human Melanocortin A pKi 4.79 4.79 4.79 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pKi 5.64 5.64 5.64 ChEMBL
δ OPRD Human Opioid A pKi 5.83 5.83 5.83 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pKi 8.25 8.25 8.25 Drug Central
MC5 MC5R Human Melanocortin A pKi 8.32 8.32 8.32 Drug Central
δ OPRD Human Opioid A pKi 8.23 8.23 8.23 Drug Central
NK2 NK2R Human Tachykinin A pKi 8.24 8.24 8.24 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK2 NK2R Human Tachykinin A pIC50 5.21 5.21 5.21 ChEMBL
MC5 MC5R Human Melanocortin A pIC50 4.77 4.77 4.77 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pIC50 4.94 4.94 4.94 ChEMBL
δ OPRD Human Opioid A pIC50 5.38 5.38 5.38 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 4.9 4.9 4.9 ChEMBL