6-(4-(methylsulfonyl)phenyl)-N-(pyridin-4-yl)pyrrolo[1,2-f][1,2,4]triazin-4-amine

ID: ALA3326761

Chembl Id: CHEMBL3326761

PubChem CID: 91664348

Max Phase: Preclinical

Molecular Formula: C18H15N5O2S

Molecular Weight: 365.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1

Standard InChI:  InChI=1S/C18H15N5O2S/c1-26(24,25)16-4-2-13(3-5-16)14-10-17-18(20-12-21-23(17)11-14)22-15-6-8-19-9-7-15/h2-12H,1H3,(H,19,20,21,22)

Standard InChI Key:  TVEZMOFHBJTSJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3326761

   6-(4-methylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

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: 365.42

Molecular Weight (Monoisotopic): 365.0946

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.64

CX LogP: 2.10

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.60

References

1. Wang L, Stanley M, Boggs JW, Crawford TD, Bravo BJ, Giannetti AM, Harris SF, Magnuson SR, Nonomiya J, Schmidt S, Wu P, Ye W, Gould SE, Murray LJ, Ndubaku CO, Chen H..  (2014)  Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.,  24  (18): [PMID:25139565] [10.1016/j.bmcl.2014.07.071]

Source

Source(1):

• Scientific Literature