Metabolite GS-563117

Name

GS-563117

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

W99Y3YHO0I

CAS number

Not Available

Weight

Average: 431.431
Monoisotopic: 431.150601011

Chemical Formula

C₂₂H₁₈FN₇O₂

InChI Key

MMFWEWZUIJPIPC-KTQQKIMGSA-N

InChI

InChI=1S/C22H18FN7O2/c1-2-14(26-18-17-19(25-11-24-18)29-22(32)28-17)20-27-15-10-6-9-13(23)16(15)21(31)30(20)12-7-4-3-5-8-12/h3-11,14,19H,2H2,1H3,(H,29,32)(H,24,25,26)/t14-,19?/m0/s1

IUPAC Name

5-fluoro-2-[(1S)-1-[(8-oxo-8,9-dihydro-4H-purin-6-yl)amino]propyl]-3-phenyl-3,4-dihydroquinazolin-4-one

SMILES

[H][C@@](CC)(NC1=NC=NC2NC(=O)N=C12)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1

Reactions

Idelalisib

GS-563117

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-6d9137114de177ed12f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-1e7108b60ff2b33be8c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0101900000-46fbeb0d830f64191102
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f80-0239600000-430d8c414acf89fd0fa6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udj-1908500000-9659ac29645861e36135
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0076-5519200000-5639a6ff40468b7e03fd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.2218	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.61737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.52989	predicted	DeepCCS 1.0 (2019)

External Links

BindingDB: 50403068
ChEBI: 82701
ChEMBL: CHEMBL2216870
PDBe Ligand: 40L

Predicted Properties

Property	Value	Source
Water Solubility	0.0359 mg/mL	ALOGPS
logP	2.04	ALOGPS
logP	2.36	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.43	Chemaxon
pKa (Strongest Basic)	2.69	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	110.88 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	114.91 m³·mol^-1	Chemaxon
Polarizability	41.69 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite GS-563117

Structure for GS-563117

Collision Cross Sections (CCS)