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

ID: ALA4277848

Chembl Id: CHEMBL4277848

PubChem CID: 145981127

Max Phase: Preclinical

Molecular Formula: C32H34F2N6O6

Molecular Weight: 636.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(OCC(O)CN2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12

Standard InChI:  InChI=1S/C32H34F2N6O6/c1-19-27(45-17-24(42)15-39-12-8-23(41)9-13-39)16-40-28(19)29(35-18-36-40)46-26-7-6-22(14-25(26)34)38-31(44)32(10-11-32)30(43)37-21-4-2-20(33)3-5-21/h2-7,14,16,18,23-24,41-42H,8-13,15,17H2,1H3,(H,37,43)(H,38,44)

Standard InChI Key:  VIIXGCDJLIQYIW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4277848

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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

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: 636.66Molecular Weight (Monoisotopic): 636.2508AlogP: 3.66#Rotatable Bonds: 11
Polar Surface Area: 150.55Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.09CX Basic pKa: 8.16CX LogP: 3.44CX LogD: 2.61
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.18Np Likeness Score: -1.28

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