1-ethyl-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[1,2-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea

ID: ALA4781518

PubChem CID: 72549794

Max Phase: Preclinical

Molecular Formula: C25H32F3N9O4S

Molecular Weight: 611.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1

Standard InChI:  InChI=1S/C25H32F3N9O4S/c1-3-29-24(38)31-21-13-19(25(26,27)28)18(14-30-21)22-32-23(35-8-10-41-11-9-35)20-12-17(16-37(20)33-22)15-34-4-6-36(7-5-34)42(2,39)40/h12-14,16H,3-11,15H2,1-2H3,(H2,29,30,31,38)

Standard InChI Key:  VIYPPSOVHIRKCV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781518

   1-Ethyl-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholino pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea

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: 611.65

Molecular Weight (Monoisotopic): 611.2250

AlogP: 1.87

#Rotatable Bonds: 7

Polar Surface Area: 137.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.66

CX Basic pKa: 5.59

CX LogP: 2.44

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.41

Np Likeness Score: -2.04

References

1. Xiang HY,Wang X,Chen YH,Zhang X,Tan C,Wang Y,Su Y,Gao ZW,Chen XY,Xiong B,Gao ZB,Chen Y,Ding J,Meng LH,Yang CH.  (2021)  Identification of methyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate (CYH33) as an orally bioavailable, highly potent, PI3K alpha inhibitor for the treatment of advanced solid tumors.,  209  [PMID:33109399] [10.1016/j.ejmech.2020.112913]

Source

Source(1):

• Scientific Literature