(S)-5-(4-(3-methylmorpholino)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

ID: ALA4791280

PubChem CID: 72550013

Max Phase: Preclinical

Molecular Formula: C23H29F3N8O3S

Molecular Weight: 554.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nn2cc(CN3CCN(S(C)(=O)=O)CC3)cc12

Standard InChI:  InChI=1S/C23H29F3N8O3S/c1-15-14-37-8-7-33(15)22-19-9-16(12-31-3-5-32(6-4-31)38(2,35)36)13-34(19)30-21(29-22)17-11-28-20(27)10-18(17)23(24,25)26/h9-11,13,15H,3-8,12,14H2,1-2H3,(H2,27,28)/t15-/m0/s1

Standard InChI Key:  AFUFOYSAHFAROX-HNNXBMFYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791280

   (S)-5-(4-(3-methylmorpholino)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

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: 554.60

Molecular Weight (Monoisotopic): 554.2035

AlogP: 1.69

#Rotatable Bonds: 5

Polar Surface Area: 122.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.71

CX LogP: 2.42

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.41

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