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Compounds
ALA410731

1-(4-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b][1,4]diazepin-6-yl)phenyl)-3-(2-fluoro-3-(trifluoromethyl)phenyl)urea

ID: ALA410731

Chembl Id: CHEMBL410731

PubChem CID: 15941530

Max Phase: Preclinical

Molecular Formula: C21H17F4N7O

Molecular Weight: 459.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2

Standard InChI: InChI=1S/C21H17F4N7O/c22-16-13(21(23,24)25)2-1-3-15(16)32-20(33)30-12-6-4-11(5-7-12)14-8-9-27-19-17(31-14)18(26)28-10-29-19/h1-7,10H,8-9H2,(H2,30,32,33)(H3,26,27,28,29)

Standard InChI Key: HMRCNHLZGISKIM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA410731
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

Associated Targets(Human)

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

Associated Targets(non-human)

Kdr Vascular endothelial growth factor receptor 2 (134 Activities)

Discover Target: Kdr

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: 459.41	Molecular Weight (Monoisotopic): 459.1431	AlogP: 4.80	#Rotatable Bonds: 3
Polar Surface Area: 117.32	Molecular Species: NEUTRAL	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.13	CX Basic pKa: 6.32	CX LogP: 3.71	CX LogD: 3.65
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.42	Np Likeness Score: -1.16

References

1. Gracias V, Ji Z, Akritopoulou-Zanze I, Abad-Zapatero C, Huth JR, Song D, Hajduk PJ, Johnson EF, Glaser KB, Marcotte PA, Pease L, Soni NB, Stewart KD, Davidsen SK, Michaelides MR, Djuric SW.. (2008) Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors., 18 (8): [PMID:18362070] [10.1016/j.bmcl.2008.03.021]

Source

Source(1):

Scientific Literature