Details of the Drug

General Information of Drug (ID: DM35RFH)

• Drug Name: AAL-993
• Synonyms: AAL-993; 269390-77-4; CHEMBL153843; 2-[(4-pyridyl)methyl]amino-N-[3-(trifluoromethyl)phenyl] benzamide; 2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide; 2-(Pyridin-4-Ylmethylamino)-~{n}-[3-(Trifluoromethyl)phenyl]benzamide; 2-[(4-pyridyl)methyl]amino-N-[3-(trifluoromethyl)phenyl]benzamide; 2-[(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide; 2-((pyridin-4-ylmethyl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide; BLAFVGLBBOPRLP-UHFFFAOYSA-N; AC1O4QQI; anthranyl amide derivative C

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 371.4
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C20H16F3N3O
  IUPAC Name: 2-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
  Canonical SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NCC3=CC=NC=C3
  InChI: InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
  InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6398883
  ChEBI ID: CHEMBL153843
  TTD ID: D0EE6A
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fibroblast growth factor receptor 1 (FGFR1)	TTRLW2X	FGFR1_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 1 (FLT-1)	TT2Q6G1	VGFR1_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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
Fibroblast growth factor receptor 1 (FGFR1)	DTT	FGFR1	4.79E-02	-0.03	-0.15
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

References

• [1] Anthranilic acid amides: a novel class of antiangiogenic VEGF receptor kinase inhibitors. J Med Chem. 2002 Dec 19;45(26):5687-93.
• [2] 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.