Metabolite BIBF 1202

Name

BIBF 1202

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LW8QB286HN

CAS number

Not Available

Weight

Average: 525.609
Monoisotopic: 525.237604498

Chemical Formula

C₃₀H₃₁N₅O₄

InChI Key

KEHNCEDHZGQSNP-DQSJHHFOSA-N

InChI

InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-

IUPAC Name

(3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylic acid

SMILES

CN(C(=O)CN1CCN(C)CC1)C1=CC=C(N\C(=C2/C(O)=NC3=C2C=CC(=C3)C(O)=O)C2=CC=CC=C2)C=C1

Reactions

Nintedanib

BIBF 1202
- BIBF 1202
  
  BIBF 1202 glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000090000-7d899ba3439a7b1ae8bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000290000-42c333982d417b63a9bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004r-0316190000-f787aa78cc5178cb760c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ec-1603970000-1872c02253ea1f7ce56a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-9338610000-8f9e0969b73de766722a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr2-1206910000-9c27f7ba380caadce1bd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.75569	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.86229	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.775	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9780901
ChEMBL: CHEMBL4099431
ZINC: ZINC000114707560

Predicted Properties

Property	Value	Source
Water Solubility	0.0418 mg/mL	ALOGPS
logP	3.05	ALOGPS
logP	-0.46	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-8.1	Chemaxon
pKa (Strongest Basic)	15	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	108.71 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	155.08 m³·mol^-1	Chemaxon
Polarizability	57.52 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	Yes	Chemaxon

Metabolite BIBF 1202

Structure for BIBF 1202

Collision Cross Sections (CCS)