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
  TTD ID: D0EE6A

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.