N-(4-(6-(3-(dimethylamino)propylcarbamoyl)-5-methylpyrrolo[1,2-f][1,2,4]triazin-4-yloxy)-3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ID: ALA4292884

Chembl Id: CHEMBL4292884

PubChem CID: 145987208

Max Phase: Preclinical

Molecular Formula: C30H31F2N7O4

Molecular Weight: 591.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C30H31F2N7O4/c1-18-22(26(40)33-13-4-14-38(2)3)16-39-25(18)27(34-17-35-39)43-24-10-9-21(15-23(24)32)37-29(42)30(11-12-30)28(41)36-20-7-5-19(31)6-8-20/h5-10,15-17H,4,11-14H2,1-3H3,(H,33,40)(H,36,41)(H,37,42)

Standard InChI Key:  LKHBLJXMYCTBJQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4292884

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Associated Targets(Human)

MKN-45 (2102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H292 (733 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MET Tclin Hepatocyte growth factor receptor (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNU-5 (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EBC-1 (148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Met Hepatocyte growth factor receptor (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 591.62Molecular Weight (Monoisotopic): 591.2406AlogP: 4.15#Rotatable Bonds: 11
Polar Surface Area: 129.96Molecular Species: BASEHBA: 8HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.10CX Basic pKa: 9.30CX LogP: 4.04CX LogD: 2.15
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.18Np Likeness Score: -1.47

References

1. Shi W, Qiang H, Huang D, Bi X, Huang W, Qian H..  (2018)  Exploration of novel pyrrolo[2,1-f][1,2,4]triazine derivatives with improved anticancer efficacy as dual inhibitors of c-Met/VEGFR-2.,  158  [PMID:30248654] [10.1016/j.ejmech.2018.09.050]

Source