: N-((2-(2-aminopyrimidin-5-yl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl)methanesulfonamide

ID: ALA3601472

Chembl Id: CHEMBL3601472

PubChem CID: 122184946

Max Phase: Preclinical

Molecular Formula: C16H20N8O3S

Molecular Weight: 404.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12

Standard InChI:  InChI=1S/C16H20N8O3S/c1-28(25,26)20-10-12-2-3-13-15(23-4-6-27-7-5-23)21-14(22-24(12)13)11-8-18-16(17)19-9-11/h2-3,8-9,20H,4-7,10H2,1H3,(H2,17,18,19)

Standard InChI Key:  CGPYQTDBFNQICQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3601472

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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: 404.46

Molecular Weight (Monoisotopic): 404.1379

AlogP: -0.35

#Rotatable Bonds: 5

Polar Surface Area: 140.63

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.91

CX Basic pKa: 3.19

CX LogP: 0.21

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.75

References

1. Dugar S, Hollinger FP, Kuila B, Arora R, Sen S, Mahajan D..  (2015)  Synthesis and evaluation of pyrrolotriazine based molecules as PI3 kinase inhibitors.,  25  (16): [PMID:26112437] [10.1016/j.bmcl.2015.06.007]

Source

Source(1):

• Scientific Literature