[2-[6-amino-4-(trifluoromethyl)-3-pyridyl]-7-methyl-4-morpholino-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-[4-(dimethylamino)-1-piperidyl]methanone

ID: ALA4644602

PubChem CID: 156018470

Max Phase: Preclinical

Molecular Formula: C25H31F3N8O2

Molecular Weight: 532.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N2CCC(N(C)C)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12

Standard InChI:  InChI=1S/C25H31F3N8O2/c1-15-17(24(37)35-6-4-16(5-7-35)33(2)3)12-20-23(34-8-10-38-11-9-34)31-22(32-36(15)20)18-14-30-21(29)13-19(18)25(26,27)28/h12-14,16H,4-11H2,1-3H3,(H2,29,30)

Standard InChI Key:  AQPRYXFAOBRUKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4644602

   ---

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: 532.57

Molecular Weight (Monoisotopic): 532.2522

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 105.12

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 2.75

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: -1.42

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