ID: ALA333640

Max Phase: Preclinical

Molecular Formula: C28H28N4O2S

Molecular Weight: 484.63

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COCCN(CCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1)Cc1ccccc1

Standard InChI: InChI=1S/C28H28N4O2S/c1-33-14-12-31(19-22-5-3-2-4-6-22)13-15-34-26-9-7-23(8-10-26)25-17-29-28-27(18-30-32(28)20-25)24-11-16-35-21-24/h2-11,16-18,20-21H,12-15,19H2,1H3

Standard InChI Key: SYXUIDNWCZVPRH-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

Vascular endothelial growth factor receptor 287 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

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 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

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

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

Properties

Molecular Weight: 484.63	Molecular Weight (Monoisotopic): 484.1933	AlogP: 5.65	#Rotatable Bonds: 11
Polar Surface Area: 51.89	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 8.39	CX LogP: 5.27	CX LogD: 4.24
Aromatic Rings: 5	Heavy Atoms: 35	QED Weighted: 0.24	Np Likeness Score: -1.90

References

1. Fraley ME, Rubino RS, Hoffman WF, Hambaugh SR, Arrington KL, Hungate RW, Bilodeau MT, Tebben AJ, Rutledge RZ, Kendall RL, McFall RC, Huckle WR, Coll KE, Thomas KA.. (2002) Optimization of a pyrazolo[1,5-a]pyrimidine class of KDR kinase inhibitors: improvements in physical properties enhance cellular activity and pharmacokinetics., 12 (24): [PMID:12443771] [10.1016/s0960-894x(02)00827-2]