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

ID: ALA4760391

PubChem CID: 72549795

Max Phase: Preclinical

Molecular Formula: C29H31F3N8O5S

Molecular Weight: 660.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1

Standard InChI:  InChI=1S/C29H31F3N8O5S/c1-46(42,43)39-9-7-37(8-10-39)18-20-15-24-27(38-11-13-44-14-12-38)35-26(36-40(24)19-20)22-17-33-25(16-23(22)29(30,31)32)34-28(41)45-21-5-3-2-4-6-21/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41)

Standard InChI Key:  SKQAETTVBZVFCK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760391

   phenyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate

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: 660.68

Molecular Weight (Monoisotopic): 660.2090

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 134.50

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.67

CX Basic pKa: 5.59

CX LogP: 4.38

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.31

Np Likeness Score: -1.75

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