theophylline [8279]



theophylline


SMILES Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 0
Log P -1.040
Molecular weight (Da) 180.1
Stereochemistry info unspecified

Database connections

Structure pdb 7INR 7IP3 7IPB 7IO1 7IOU 7IPG 5MZJ 7ION 7IOF 7IPF 7IOR 7INC 7IOY 7IP1 7IP4 7INB 7INN 7IO7 7INT 7IND 7INE 7ING 7INW 7IO8 7INM 7INV 7INP 7INK 7INQ 7IO2 7INX 7IOA 7INY 7IO9 7IO4 7IOB 7IO3 7INJ 7INO 7IP2 7IPA 7IOS 7IOL 7IO5 7IOE 7IP8 7IOQ 7IOO 7IOK 7IOV 7IPC 7IOM 7IOJ 7IOC 7IPE 7IOD 7IP0 7IOG 7IOH 7IPD 7IOP 7IP5 7IOZ 7IP9 7INH 7IO0 7INZ 7IP6 7IOW 7IP7 8A2O 7INU 7INA 7IOT 7IOX 7IOI 7INF 7IO6 8PWN
Model (Boltz2) A1 A2A A2B A3
Ligand site mutations A1 A2A

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

theophylline


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 8
Phase II 32
Phase III 32
Phase IV 24

Database connections

Structure pdb 7INR 7IP3 7IPB 7IO1 7IOU 7IPG 5MZJ 7ION 7IOF 7IPF 7IOR 7INC 7IOY 7IP1 7IP4 7INB 7INN 7IO7 7INT 7IND 7INE 7ING 7INW 7IO8 7INM 7INV 7INP 7INK 7INQ 7IO2 7INX 7IOA 7INY 7IO9 7IO4 7IOB 7IO3 7INJ 7INO 7IP2 7IPA 7IOS 7IOL 7IO5 7IOE 7IP8 7IOQ 7IOO 7IOK 7IOV 7IPC 7IOM 7IOJ 7IOC 7IPE 7IOD 7IP0 7IOG 7IOH 7IPD 7IOP 7IP5 7IOZ 7IP9 7INH 7IO0 7INZ 7IP6 7IOW 7IP7 8A2O 7INU 7INA 7IOT 7IOX 7IOI 7INF 7IO6 8PWN
Model (Boltz2) A1 A2A A2B A3
Ligand site mutations A1 A2A

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score