ID: ALA211940

Max Phase: Preclinical

Molecular Formula: C24H27FN6

Molecular Weight: 418.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Fc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12

Standard InChI: InChI=1S/C24H27FN6/c25-19-6-4-5-18-22(19)28-29-23(18)24-26-20-8-7-17(15-21(20)27-24)31-13-9-16(10-14-31)30-11-2-1-3-12-30/h4-8,15-16H,1-3,9-14H2,(H,26,27)(H,28,29)

Standard InChI Key: NQEUWNINQFWRML-UHFFFAOYSA-N

Associated Targets(Human)

HMEC 560 Activities

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

Fibroblast growth factor receptor 1 9149 Activities

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

Vascular endothelial growth factor receptor 1 6262 Activities

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

Associated Targets(non-human)

Platelet-derived growth factor receptor beta 494 Activities

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

Vascular endothelial growth factor receptor 2 134 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: 418.52	Molecular Weight (Monoisotopic): 418.2281	AlogP: 4.70	#Rotatable Bonds: 3
Polar Surface Area: 63.84	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.47	CX Basic pKa: 10.07	CX LogP: 3.36	CX LogD: 1.62
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.51	Np Likeness Score: -1.34

References

1. McBride CM, Renhowe PA, Heise C, Jansen JM, Lapointe G, Ma S, Piñeda R, Vora J, Wiesmann M, Shafer CM.. (2006) Design and structure-activity relationship of 3-benzimidazol-2-yl-1H-indazoles as inhibitors of receptor tyrosine kinases., 16 (13): [PMID:16603352] [10.1016/j.bmcl.2006.03.069]