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

ID: ALA4648855

PubChem CID: 156020439

Max Phase: Preclinical

Molecular Formula: C23H27F3N8O2

Molecular Weight: 504.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(=O)c2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1

Standard InChI:  InChI=1S/C23H27F3N8O2/c1-2-31-3-5-33(6-4-31)22(35)15-11-18-21(32-7-9-36-10-8-32)29-20(30-34(18)14-15)16-13-28-19(27)12-17(16)23(24,25)26/h11-14H,2-10H2,1H3,(H2,27,28)

Standard InChI Key:  PGAJLSSJQKFGCL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.6751   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648855

   ---

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: 504.52

Molecular Weight (Monoisotopic): 504.2209

AlogP: 2.01

#Rotatable Bonds: 4

Polar Surface Area: 105.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.04

CX LogP: 2.74

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: -1.53

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