General Information of the Compound
Compound ID
CP0031558
Compound Name
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
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Synonyms
1494684-28-4
BDBM330295
CS-0087546
CYH 33
CYH-33
CYH33
Carbamic acid, N-(5-(6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)pyrrolo(2,1-F)(1,2,4)triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl)-, methyl ester
HHCYH33
HY-123938
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
Methyl N-(5-(6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)pyrrolo(2,1-F)(1,2,4)triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl)carbamate
RCA38L4HB5
SCHEMBL16622890
UNII-RCA38L4HB5
US9724352, I-33
methyl 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
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Structure
Formula
C24H29F3N8O5S
Molecular Weight
598.608
Canonical SMILES
COC(=O)Nc1cc(c(cn1)-c1nc(N2CCOCC2)c2cc(CN3CCN(CC3)S(C)(=O)=O)cn2n1)C(F)(F)F
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InChI
InChI=1S/C24H29F3N8O5S/c1-39-23(36)29-20-12-18(24(25,26)27)17(13-28-20)21-30-22(33-7-9-40-10-8-33)19-11-16(15-35(19)31-21)14-32-3-5-34(6-4-32)41(2,37)38/h11-13,15H,3-10,14H2,1-2H3,(H,28,29,36)
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InChIKey
KTLQDDGRBDLKMN-UHFFFAOYSA-N
Physicochemical Property
logP
1.9022
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
134.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
41

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 72550012
ChEMBL ID
CHEMBL4800252
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 < 1000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( HHCYH33 )
Drug Name HHCYH33
Company HaiHe Biopharma
Indication
Breast cancer
Phase 1
Target(s)
PI3-kinase alpha (PIK3CA)
 Target Info 
Inhibitor