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Compounds
ALA246355

N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(1H-pyrrol-1-yl)benzamide

ID: ALA246355

Chembl Id: CHEMBL246355

PubChem CID: 44440304

Max Phase: Preclinical

Molecular Formula: C27H23N7O2

Molecular Weight: 477.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(-n4cccc4)c3)ccc2C)n1

Standard InChI: InChI=1S/C27H23N7O2/c1-18-10-11-20(32-25(35)19-7-5-8-21(15-19)34-13-3-4-14-34)16-23(18)36-26-22(9-6-12-29-26)24-30-17-31-27(28-2)33-24/h3-17H,1-2H3,(H,32,35)(H,28,30,31,33)

Standard InChI Key: DHZLFQDEWDADBD-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA246355
N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(1H-pyrrol-1-yl)benzamide

Associated Targets(Human)

TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)

Discover Target: TEK

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

KDR Tclin Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) (14 Activities)

Discover Target: KDR

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Calculated Properties

Molecular Weight: 477.53	Molecular Weight (Monoisotopic): 477.1913	AlogP: 5.12	#Rotatable Bonds: 7
Polar Surface Area: 106.85	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 2.85	CX LogP: 5.61	CX LogD: 5.61
Aromatic Rings: 5	Heavy Atoms: 36	QED Weighted: 0.34	Np Likeness Score: -1.76

References

1. Hodous BL, Geuns-Meyer SD, Hughes PE, Albrecht BK, Bellon S, Caenepeel S, Cee VJ, Chaffee SC, Emery M, Fretland J, Gallant P, Gu Y, Johnson RE, Kim JL, Long AM, Morrison M, Olivieri PR, Patel VF, Polverino A, Rose P, Wang L, Zhao H.. (2007) Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors., 17 (10): [PMID:17350837] [10.1016/j.bmcl.2007.02.067]

Source

Source(1):

Scientific Literature