JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA24137

(4-Chloro-2-fluoro-phenyl)-[6-methoxy-7-(3-morpholin-4-yl-propoxy)-quinazolin-4-yl]-amine

ID: ALA24137

Chembl Id: CHEMBL24137

PubChem CID: 5329020

Max Phase: Preclinical

Molecular Formula: C22H24ClFN4O3

Molecular Weight: 446.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1

Standard InChI: InChI=1S/C22H24ClFN4O3/c1-29-20-12-16-19(13-21(20)31-8-2-5-28-6-9-30-10-7-28)25-14-26-22(16)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

Standard InChI Key: JNAHSSCHKKAPHI-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA24137
Anilinoquinazoline deriv. 22

Associated Targets(Human)

FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)

Discover Target: FLT1

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

FLT1 Tclin Vascular endothelial growth factor receptor (287 Activities)

Discover Target: FLT1

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

HUVEC (11049 Activities)

Explore this target

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

KDR Tclin VEGF-receptor 2 and Fibroblast growth factor receptor 1 (50 Activities)

Discover Target: KDR

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

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: 446.91	Molecular Weight (Monoisotopic): 446.1521	AlogP: 4.28	#Rotatable Bonds: 8
Polar Surface Area: 68.74	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.83	CX LogP: 3.75	CX LogD: 3.65
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.52	Np Likeness Score: -1.73

References

1. Hennequin LF, Stokes ES, Thomas AP, Johnstone C, Plé PA, Ogilvie DJ, Dukes M, Wedge SR, Kendrew J, Curwen JO.. (2002) Novel 4-anilinoquinazolines with C-7 basic side chains: design and structure activity relationship of a series of potent, orally active, VEGF receptor tyrosine kinase inhibitors., 45 (6): [PMID:11881999] [10.1021/jm011022e]
2. Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C.. (1999) Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors., 42 (26): [PMID:10639280] [10.1021/jm990345w]
3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]

Source

Source(2):