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

ID: ALA4756074

PubChem CID: 72549107

Max Phase: Preclinical

Molecular Formula: C29H33FN8O4S

Molecular Weight: 608.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1

Standard InChI:  InChI=1S/C29H33FN8O4S/c1-43(40,41)37-12-10-35(11-13-37)19-21-18-26-28(36-14-16-42-17-15-36)33-27(34-38(26)20-21)22-2-6-24(7-3-22)31-29(39)32-25-8-4-23(30)5-9-25/h2-9,18,20H,10-17,19H2,1H3,(H2,31,32,39)

Standard InChI Key:  ZOEXBICCWJEIHU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756074

   1-(4-Fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[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: 608.70

Molecular Weight (Monoisotopic): 608.2330

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 124.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.35

CX Basic pKa: 5.59

CX LogP: 4.01

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -2.02

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