[2-[6-amino-4-(trifluoromethyl)-3-pyridyl]-4-morpholino-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholino-methanone

ID: ALA4645159

PubChem CID: 156018372

Max Phase: Preclinical

Molecular Formula: C21H22F3N7O3

Molecular Weight: 477.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(C(=O)N4CCOCC4)cn3n2)cn1

Standard InChI:  InChI=1S/C21H22F3N7O3/c22-21(23,24)15-10-17(25)26-11-14(15)18-27-19(29-1-5-33-6-2-29)16-9-13(12-31(16)28-18)20(32)30-3-7-34-8-4-30/h9-12H,1-8H2,(H2,25,26)

Standard InChI Key:  FZXPLNCCIKMNQS-UHFFFAOYSA-N

Molfile:  

 
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   33.6447   -6.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4645159

   ---

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: 477.45

Molecular Weight (Monoisotopic): 477.1736

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 111.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.36

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