Details of the Drug

General Information of Drug (ID: DM8T6KQ)

Drug Name

PF-232798

Synonyms

PF-00232798

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

509.7

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C29H40FN5O2
IUPAC Name: N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
Canonical SMILES: CC1=NC2=C(N1C3C[C@H]4CC[C@@H](C3)N4CC[C@@H](C5=CC(=CC=C5)F)NC(=O)C)CCN(C2)C(=O)C(C)C
InChI: InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25?,26-/m0/s1
InChIKey: QETUKYDWZIRTEI-HLMSNRGBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 5 (CCR5)	TT2CEJG	CCR5_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Human immunodeficiency virus infection

ICD Disease Classification

1C62

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 5 (CCR5)	DTT	CCR5	9.30E-01	-0.08	-0.11

Molecular Expression Atlas (MEA)

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References

1	An imidazopiperidine series of CCR5 antagonists for the treatment of HIV: the discovery of N-{(1S)-1-(3-fluorophenyl)-3-[(3-endo)-3-(5-isobutyryl-2-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]propyl}acetamide (PF-232798). J Med Chem. 2011 Jan 13;54(1):67-77.