General Information of the Compound
Compound ID
CP0543864
Compound Name
(S)-2-((2-((S)-4-(difluoromethyl)- 2-oxooxazolidin-3-yl)-5,6- dihydrobenzo[f]imidazo[1,2- d][1,4]oxazepin-9- yl)amino)propanamide
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Synonyms
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxa
(S)-2-((2-((S)-4-(difluoromethyl)-2-oxooxazolidin-3-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)amino)propanamide
2060571-02-8
CS-6459
EX-A2685
GDC-0077
GDC0077
GTPL9636
HY-101562
L4C1UY2NYH
Propanamide, 2-((2-((4S)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-d)(1,4)benzoxazepin-9-yl)amino)-, (2S)-
RG6114
Ro7113755
SCHEMBL18360780
SGEUNORSOZVTOL-CABZTGNLSA-N
UNII-L4C1UY2NYH
ZINC669678973
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Structure
Formula
C18H19F2N5O4
Molecular Weight
407.377
Canonical SMILES
C[C@H](Nc1ccc2-c3nc(cn3CCOc2c1)N1[C@@H](COC1=O)C(F)F)C(N)=O
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InChI
InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
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InChIKey
SGEUNORSOZVTOL-CABZTGNLSA-N
CAS
2060571-02-8
Physicochemical Property
logP
1.8185
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
111.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 124173720
ChEMBL ID
CHEMBL4650215
DrugBank ID
DB15275
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000481 HCC1954 Homo sapiens (Human)  1
1
EC50 = 19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.034 nM
Clinical Information about the Compound
Drug 1 ( GDC-0077 )
Drug Name GDC-0077
Company GenentechSouth San Francisco, CA
Indication
Solid tumour/cancer
Phase 2
Breast cancer
Phase 1
Target(s)
PI3-kinase gamma (PIK3CG)
Inhibitor