N-(3-fluoro-4-(5-methyl-6-(3-(methylsulfonyl)propoxy)pyrrolo[1,2-f][1,2,4]triazin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ID: ALA4287439

Chembl Id: CHEMBL4287439

PubChem CID: 145992276

Max Phase: Preclinical

Molecular Formula: C28H27F2N5O6S

Molecular Weight: 599.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H27F2N5O6S/c1-17-23(40-12-3-13-42(2,38)39)15-35-24(17)25(31-16-32-35)41-22-9-8-20(14-21(22)30)34-27(37)28(10-11-28)26(36)33-19-6-4-18(29)5-7-19/h4-9,14-16H,3,10-13H2,1-2H3,(H,33,36)(H,34,37)

Standard InChI Key:  KHSXMHYXEDTYDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4287439

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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

Calculated Properties

Molecular Weight: 599.62

Molecular Weight (Monoisotopic): 599.1650

AlogP: 4.28

#Rotatable Bonds: 11

Polar Surface Area: 140.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.41

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

Source(1):

• Scientific Literature