U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C18H19F2N5O4
Molecular Weight 407.3721
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of INAVOLISIB

SMILES

C[C@@]([H])(C(=N)O)Nc1ccc-2c(c1)OCCn3cc(nc23)N4[C@@]([H])(COC4=O)C(F)F

InChI

InChIKey=SGEUNORSOZVTOL-CABZTGNLSA-N
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

HIDE SMILES / InChI

Molecular Formula C18H19F2N5O4
Molecular Weight 407.3721
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
0.038 nM [IC50]
Substance Class Chemical
Created
by admin
on Sat Jun 26 03:29:25 UTC 2021
Edited
by admin
on Sat Jun 26 03:29:25 UTC 2021
Record UNII
L4C1UY2NYH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
INAVOLISIB
USAN   INN  
Official Name English
INAVOLISIB [WHO-DD]
Common Name English
RG6114
Code English
RO7113755
Code English
RO-7113755
Code English
GDC-0077
Code English
INAVOLISIB [INN]
Common Name English
INAVOLISIB [USAN]
Common Name English
PROPANAMIDE, 2-((2-((4S)-4-(DIFLUOROMETHYL)-2-OXO-3-OXAZOLIDINYL)-5,6-DIHYDROIMIDAZO(1,2-D)(1,4)BENZOXAZEPIN-9-YL)AMINO)-, (2S)-
Systematic Name English
RG-6114
Code English
(2S)-2-((2-((4S)-4-(DIFLUOROMETHYL)-2-OXO-3-OXAZOLIDINYL)-5,6-DIHYDROIMIDAZO(1,2-D)(1,4)BENZOXAZEPIN-9-YL)AMINO)PROPANAMIDE
Systematic Name English
GDC0077
Code English
Code System Code Type Description
INN
11204
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
NCI_THESAURUS
C132166
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
DRUG BANK
DB15275
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
FDA UNII
L4C1UY2NYH
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
PUBCHEM
124173720
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
CAS
2060571-02-8
Created by admin on Sat Jun 26 03:29:25 UTC 2021 , Edited by admin on Sat Jun 26 03:29:25 UTC 2021
PRIMARY
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TARGET -> INHIBITOR
selective for alpha isoform, and leads to degradation of mutant p110 alpha PI3K subunit.
METABOLIC ENZYME -> SUBSTRATE
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