Metabolite Lonafarnib metabolite M1

Name

Lonafarnib metabolite M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J8HBS2S2PW

CAS number

Not Available

Weight

Average: 654.83
Monoisotopic: 652.045145

Chemical Formula

C₂₇H₃₁Br₂ClN₄O₃

InChI Key

VBSBBUQCVIVHQU-HLWXRLHASA-N

InChI

InChI=1S/C27H31Br2ClN4O3/c28-19-11-18-2-1-17-12-20(30)13-21(29)24(17)25(26(18)32-14-19)16-4-6-33(7-5-16)22(35)9-15-3-8-34(27(31)37)23(36)10-15/h11-16,23,25,36H,1-10H2,(H2,31,37)/t15?,23?,25-/m1/s1

IUPAC Name

4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-2-hydroxypiperidine-1-carboxamide

SMILES

NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)CC1O

Reactions

Lonafarnib

Lonafarnib metabolite M1
- Lonafarnib metabolite M1
  
  Lonafarnib metabolite M2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000009000-661dbb6de2e3643a9158
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000029000-055eb51f93561d360a42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frl-0000029000-9cdd964aea014a02a84d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-1200129000-75211034b1360bb26712
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w29-0311249000-3c9d10fca36ad6079516
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01r6-9100162000-609e85193de7718ba508

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.33777	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.73332	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.64586	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9471720

Predicted Properties

Property	Value	Source
Water Solubility	0.00171 mg/mL	ALOGPS
logP	4.52	ALOGPS
logP	4.15	Chemaxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.47	Chemaxon
pKa (Strongest Basic)	3.28	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	99.76 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	150.45 m³·mol^-1	Chemaxon
Polarizability	60.92 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lonafarnib metabolite M1

Structure for Lonafarnib metabolite M1

Collision Cross Sections (CCS)