N-(3-fluoro-4-(6-(2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy)-5-methylpyrrolo[1,2-f][1,2,4]triazin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ID: ALA4282387

Chembl Id: CHEMBL4282387

PubChem CID: 145981325

Max Phase: Preclinical

Molecular Formula: C32H35F2N7O5

Molecular Weight: 635.67

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(OCC(O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C32H35F2N7O5/c1-20-27(45-18-24(42)16-40-13-11-39(2)12-14-40)17-41-28(20)29(35-19-36-41)46-26-8-7-23(15-25(26)34)38-31(44)32(9-10-32)30(43)37-22-5-3-21(33)4-6-22/h3-8,15,17,19,24,42H,9-14,16,18H2,1-2H3,(H,37,43)(H,38,44)

Standard InChI Key:  OJDVWGXCETZZLV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4282387

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Associated Targets(Human)

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
EBC-1 (148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKN-45 (2102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNU-5 (270 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
BaF3 (4657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 635.67Molecular Weight (Monoisotopic): 635.2668AlogP: 3.45#Rotatable Bonds: 11
Polar Surface Area: 133.56Molecular Species: NEUTRALHBA: 10HBD: 3
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.09CX Basic pKa: 7.71CX LogP: 3.97CX LogD: 3.49
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.21Np Likeness Score: -1.43

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