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]
------------------------------------------------------------------------------------

Affected Organisms

Humans and other mammals

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
UNII: 5DX9U76296
DrugBank ID: DB04879
TTD ID: D0P6DJ

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

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]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.