1-methyl-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: ALA4784118

PubChem CID: 162666109

Max Phase: Preclinical

Molecular Formula: C24H30F3N9O4S

Molecular Weight: 597.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30F3N9O4S/c1-28-23(37)30-20-12-18(24(25,26)27)17(13-29-20)21-31-22(34-7-9-40-10-8-34)19-11-16(15-36(19)32-21)14-33-3-5-35(6-4-33)41(2,38)39/h11-13,15H,3-10,14H2,1-2H3,(H2,28,29,30,37)

Standard InChI Key:  KRADPKFMNSELNN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784118

   ---

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: 597.62

Molecular Weight (Monoisotopic): 597.2094

AlogP: 1.48

#Rotatable Bonds: 6

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: 2.09

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: -1.95

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