Details of the Drug

General Information of Drug (ID: DMY0UEQ)

Drug Name

VATALANIB

Synonyms

Vatalanib; 212141-54-3; Vatalanib base; N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine; PTK787; Pynasunate; CGP 79787; Vatalanib free base; PTK-787; Vatalanib (free base); Vatalinib; ZK-232934; CGP-79787; ZK222584; PTK/ZK; CHEMBL101253; N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine; UNII-5DX9U76296; CHEBI:90620; YCOYDOIWSSHVCK-UHFFFAOYSA-N; 1-(4-chloroanilino)-4-(4-pyridylmethyl)phthalazine; 5DX9U76296; NCGC00181350-01; 1-Phthalazinamine,N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-; DSSTox_CID_26919

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

346.8

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

ADMET Property

Absorption: The drug is rapidly absorbed []
Half-life: The concentration or amount of drug in body reduced by one-half in 6 hours [2]

Chemical Identifiers

Formula: C20H15ClN4
IUPAC Name: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
Canonical SMILES: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4
InChI: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 151194
ChEBI ID: CHEBI:90620
CAS Number: 212141-54-3
DrugBank ID: DB04879
TTD ID: D0P6DJ

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Inhibitor	[3]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[3]
Vascular endothelial growth factor receptor 3 (FLT-4)	TTDCBX5	VGFR3_HUMAN	Inhibitor	[4]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_HUMAN	Inhibitor	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2
Vascular endothelial growth factor receptor 3 (FLT-4)	DTT	FLT4	6.00E-01	-0.04	-0.23
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5705).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Dual irreversible kinase inhibitors: quinazoline-based inhibitors incorporating two independent reactive centers with each targeting different cyst... Bioorg Med Chem. 2007 Jun 1;15(11):3635-48.
4	Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J Med Chem. 2005 Mar 10;48(5):1610-9.
5	Inhibitors of VEGF receptors-1 and -2 based on the 2-((pyridin-4-yl)ethyl)pyridine template. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1913-9.