Metabolite M4

Name

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6L7WLR552I

CAS number

Not Available

Weight

Average: 456.59
Monoisotopic: 456.252526286

Chemical Formula

C₂₈H₃₂N₄O₂

InChI Key

XNKBNGIKXNABDO-UHFFFAOYSA-N

InChI

InChI=1S/C28H32N4O2/c1-4-18-14-21-22(15-24(18)32-10-7-19(8-11-32)30-9-12-33)28(2,3)27-25(26(21)34)20-6-5-17(16-29)13-23(20)31-27/h5-6,13-15,19,30-31,33H,4,7-12H2,1-3H3

IUPAC Name

9-ethyl-8-{4-[(2-hydroxyethyl)amino]piperidin-1-yl}-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

SMILES

CCC1=CC2=C(C=C1N1CCC(CC1)NCCO)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

Reactions

Alectinib

M4

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0002900000-0af748d09af63cd87de9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-20018fb3a6c95b7336ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-f06d188e0fa9d696fdb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0000900000-d299f29e8fba45a9f877
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9413300000-808a4b1e5dd8cf7aaf7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1109800000-fd8a1708273be8de2525

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.1681	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.5261	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.14421	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 64878406
BindingDB: 50362781
ChEBI: 90936
ChEMBL: CHEMBL1738797
PharmGKB: PA166160050
PDBe Ligand: EMH
Wikipedia: M4

Predicted Properties

Property	Value	Source
Water Solubility	0.0128 mg/mL	ALOGPS
logP	4.48	ALOGPS
logP	4.03	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.18	Chemaxon
pKa (Strongest Basic)	9.71	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	92.15 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	147.04 m³·mol^-1	Chemaxon
Polarizability	53.88 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite M4

Structure for M4

Collision Cross Sections (CCS)