Details of the Drug

General Information of Drug (ID: DMWYP86)

Drug Name

PD-0183812

Synonyms

PETCVZZPKYJZAU-UHFFFAOYSA-N; PD183812; AC1NS8PJ; CHEMBL139653; SCHEMBL5268115; BDBM6280; PD 0183812; N8 Pyrido[2,3-d]pyrimidin-7-one deriv 72; 8-{bicyclo[221]heptan-2-yl}-2-({4-[4-(3-hydroxypropyl)piperidin-1-yl]phenyl}amino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one; 8-(3-bicyclo[221]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one; PD0183813

Indication

Disease Entry	ICD 11	Status	REF
Retinoblastoma	2D02.2	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

473.6

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H35N5O2
IUPAC Name: 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
Canonical SMILES: C1CC2CC1CC2N3C(=O)C=CC4=CN=C(N=C43)NC5=CC=C(C=C5)N6CCC(CC6)CCCO
InChI: InChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5330258
TTD ID: D0Z0KD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin A2 (CCNA2)	TTAMQ62	CCNA2_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[2]
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[3]
Cyclin-dependent kinase 6 (CDK6)	TTO0FDJ	CDK6_HUMAN	Inhibitor	[3]
FGFR4 messenger RNA (FGFR4 mRNA)	TT1KX2S	FGFR4_HUMAN	Inhibitor	[2]
Fibroblast growth factor receptor 1 (FGFR1)	TTRLW2X	FGFR1_HUMAN	Inhibitor	[2]
Fibroblast growth factor receptor 2 (FGFR2)	TTGJVQM	FGFR2_HUMAN	Inhibitor	[2]
Fibroblast growth factor receptor 3 (FGFR3)	TTST7KB	FGFR3_HUMAN	Inhibitor	[2]
G1/S-specific cyclin-E1 (CCNE1)	TTCEJ4F	CCNE1_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Retinoblastoma

ICD Disease Classification

2D02.2

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fibroblast growth factor receptor 3 (FGFR3)	DTT	FGFR3	5.83E-03	0.08	0.1
Fibroblast growth factor receptor 1 (FGFR1)	DTT	FGFR1	4.79E-02	-0.03	-0.15
Fibroblast growth factor receptor 2 (FGFR2)	DTT	FGFR2	4.82E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

MEA Detail

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 800014130)
2	Pyrido[2,3-d]pyrimidin-7-one inhibitors of cyclin-dependent kinases. J Med Chem. 2000 Nov 30;43(24):4606-16.
3	Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.