Representations

Canonical SMILES: N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1

Standard InChI: InChI=1S/C18H24N8OS/c19-12-15-13-20-18(28-15)23-16-11-17(22-14-21-16)26-5-3-24(4-6-26)1-2-25-7-9-27-10-8-25/h11,13-14H,1-10H2,(H,20,21,22,23)

Standard InChI Key: YOARXMDDBVYHOA-UHFFFAOYSA-N

Associated Targets(Human)

Vascular endothelial growth factor receptor 2 20924 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HERG 29587 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR) 27 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vascular endothelial growth factor receptor 2 and 3 (KDR and Flt-4) 23 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VEGF-receptor 2 and PDGF-receptor beta (KDR and PDGFR beta) 29 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VEGF-receptor 2 and stem cell growth factor receptor (KDR and KIT) 10 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VEGF-receptor 2 and Fibroblast growth factor receptor 1 50 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VEGF-receptor 2 and Fibroblast growth factor receptor 2 15 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VEGF-receptor 2 and tyrosine-protein kinase SRC 25 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Canis familiaris 36305 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus 775804 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rhesus monkey 3147 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Properties

Molecular Weight: 400.51	Molecular Weight (Monoisotopic): 400.1794	AlogP: 1.00	#Rotatable Bonds: 6
Polar Surface Area: 93.44	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.27	CX Basic pKa: 7.28	CX LogP: 1.52	CX LogD: 1.47
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.76	Np Likeness Score: -2.10

References

1. Sisko JT, Tucker TJ, Bilodeau MT, Buser CA, Ciecko PA, Coll KE, Fernandes C, Gibbs JB, Koester TJ, Kohl N, Lynch JJ, Mao X, McLoughlin D, Miller-Stein CM, Rodman LD, Rickert KW, Sepp-Lorenzino L, Shipman JM, Thomas KA, Wong BK, Hartman GD.. (2006) Potent 2-[(pyrimidin-4-yl)amine}-1,3-thiazole-5-carbonitrile-based inhibitors of VEGFR-2 (KDR) kinase., 16 (5): [PMID:16368234] [10.1016/j.bmcl.2005.11.089]

Source

Source(1):

Scientific Literature