1-(4-(4-methylpiperazine-1-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[1,2-f][1,2,4]triazin-2-yl)phenyl)urea

ID: ALA4756324

PubChem CID: 72549327

Max Phase: Preclinical

Molecular Formula: C35H44N10O5S

Molecular Weight: 716.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1

Standard InChI:  InChI=1S/C35H44N10O5S/c1-40-11-15-43(16-12-40)34(46)28-5-9-30(10-6-28)37-35(47)36-29-7-3-27(4-8-29)32-38-33(42-19-21-50-22-20-42)31-23-26(25-45(31)39-32)24-41-13-17-44(18-14-41)51(2,48)49/h3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47)

Standard InChI Key:  JEOYRMKVSITIGT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756324

   1-(4-(4-Methylpiperazine-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl)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: 716.87

Molecular Weight (Monoisotopic): 716.3217

AlogP: 2.34

#Rotatable Bonds: 8

Polar Surface Area: 147.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 6.85

CX LogP: 2.94

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.28

Np Likeness Score: -1.86

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