Details of the Drug

General Information of Drug (ID: DM7586F)

Drug Name

Bafetinib

Synonyms

Bafetinib; 859212-16-1; INNO-406; NS-187; UNII-NVW4Z03I9B; CNS-9; NVW4Z03I9B; INNO406; CHEMBL206834; (S)-N-(3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide; 4-[[(3S)-3-DIMETHYLAMINOPYRROLIDIN-1-YL]METHYL]-N-[4-METHYL-3-[(4-PYRIMIDIN-5-YLPYRIMIDIN-2-YL)AMINO]PHENYL]-3-(TRIFLUOROMETHYL)BENZAMIDE; INNO 406; NS 187; N-[3-(4,5'-Bipyrimidin-2-Ylamino)-4-Methylphenyl]-4-{[(3s)-3-(Dimethylamino)pyrrolidin-1-Yl]methyl}-3-(Trifluoromethyl)benzamide

Indication

Disease Entry	ICD 11	Status	REF
Bone disease	FC0Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

576.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C30H31F3N8O
IUPAC Name: 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5
InChI: InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Cross-matching ID

PubChem CID: 11387605
CAS Number: 859212-16-1
DrugBank ID: DB11851
TTD ID: D0G0VV

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Modulator	[2]
Tyrosine-protein kinase Lyn (JTK8)	TT1RWNJ	LYN_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Tyrosine-protein kinase Lyn (LYN)	OTP686K2	LYN_HUMAN	Post-Translational Modifications	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Bone disease

ICD Disease Classification

FC0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase Lyn (JTK8)	DTT	LYN	1.70E-02	-0.22	-0.22

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7906).
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
3	Quercetin as a Lyn kinase inhibitor inhibits IgE-mediated allergic conjunctivitis. Food Chem Toxicol. 2020 Jan;135:110924. doi: 10.1016/j.fct.2019.110924. Epub 2019 Oct 28.