2-[6-amino-4-(trifluoromethyl)-3-pyridyl]-N-[3-(dimethylamino)propyl]-4-morpholino-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ID: ALA4648964

PubChem CID: 156021792

Max Phase: Preclinical

Molecular Formula: C22H27F3N8O2

Molecular Weight: 492.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1

Standard InChI:  InChI=1S/C22H27F3N8O2/c1-31(2)5-3-4-27-21(34)14-10-17-20(32-6-8-35-9-7-32)29-19(30-33(17)13-14)15-12-28-18(26)11-16(15)22(23,24)25/h10-13H,3-9H2,1-2H3,(H2,26,28)(H,27,34)

Standard InChI Key:  XEFVNTZPRCUYMR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648964

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.51

Molecular Weight (Monoisotopic): 492.2209

AlogP: 1.91

#Rotatable Bonds: 7

Polar Surface Area: 113.91

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 2.40

CX LogD: 0.50

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.39

References

1. Xiang HY, Chen YH, Wang Y, Zhang X, Ding J, Meng LH, Yang CH..  (2020)  Design, synthesis and antiproliferative activity evaluation of a series of pyrrolo[2,1-f][1,2,4]triazine derivatives.,  30  (12): [PMID:32317209] [10.1016/j.bmcl.2020.127194]

Source

Source(1):

• Scientific Literature