Details of the Drug

General Information of Drug (ID: DMBSQH9)

Drug Name

PBF-999

Synonyms

CHEMBL3942498; SCHEMBL15905362; BDBM247392; SB18883; US9447095, 42; 5-bromo-4-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine; 1620909-95-6

Indication

Disease Entry	ICD 11	Status	REF
Huntington disease	8A01.10	Phase 1	[1]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

294.11

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C9H8BrN7
IUPAC Name: 5-bromo-4-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine
Canonical SMILES: C#CCNC1=NC(=NC(=C1Br)N)N2C=NC=N2
InChI: InChI=1S/C9H8BrN7/c1-2-3-13-8-6(10)7(11)15-9(16-8)17-5-12-4-14-17/h1,4-5H,3H2,(H3,11,13,15,16)
InChIKey: OQCWNHHZPYJHQR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 77107498
TTD ID: DJ0P6A

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Antagonist	[3]
Phosphodiesterase 10A (PDE10)	TTJW4LU	PDE10_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Huntington disease

ICD Disease Classification

8A01.10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 10A (PDE10)	DTT	PDE10A	1.99E-01	-0.07	-0.21
Phosphodiesterase 10A (PDE10)	DTT	PDE10A	4.51E-01	-0.05	-0.32

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT02208934) Study To Assess the Safety and Tolerability of Single Ascending Oral Doses of PBF-999 in Healthy Young Male Volunteers. U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT03786484) Study of PBF-999 in Solid Tumour Advanced Cancer. U.S. National Institutes of Health.
3	Clinical pipeline report, company report or official report of Palobiofarma.