Details of the Drug

General Information of Drug (ID: DM6XEQA)

Drug Name
PF-610355
Synonyms PF-00610355; Beta 2 adrenoceptor agonist (asthma), Pfizer
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 617.8
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H39N3O6S
IUPAC Name
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
Canonical SMILES
CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=CC=C2)C3=CC=C(C=C3)O)NC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O
InChI
InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1
InChIKey
YPHDIMUXXABSSO-YTTGMZPUSA-N
Cross-matching ID
PubChem CID
11505444
CAS Number
862541-45-5
DrugBank ID
DB11871
TTD ID
D0AQ3H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Lung tissue
The Studied Disease Chronic obstructive pulmonary disease [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 4.88E-01 -0.05 -0.12
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 7.10E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800025582)
2 Inhalation by design: novel ultra-long-acting beta(2)-adrenoreceptor agonists for inhaled once-daily treatment of asthma and chronic obstructive pulmonary disease that utilize a sulfonamide agonist headgroup. J Med Chem. 2010 Sep 23;53(18):6640-52.