2-[6-amino-4-(trifluoromethyl)-3-pyridyl]-N-[2-(dimethylamino)ethyl]-7-methyl-4-morpholino-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ID: ALA4646999

PubChem CID: 156020800

Max Phase: Preclinical

Molecular Formula: C22H27F3N8O2

Molecular Weight: 492.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NCCN(C)C)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12

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

Standard InChI Key:  ZAJQIEXPUWHQTA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.0929  -15.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8012  -15.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8012  -16.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0955  -17.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5137  -14.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6497  -13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4674  -13.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4231  -15.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9266  -16.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2234  -13.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5163  -12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2235  -11.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9306  -12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 28  2  0
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 14 30  1  0
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 33 32  1  0
 34 33  1  0
 35 34  1  0
 30 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4646999

   ---

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: 1.83

#Rotatable Bonds: 6

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: 8.51

CX LogP: 2.48

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.50

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