Details of the Drug

General Information of Drug (ID: DMZIM37)

Drug Name
CP-868596
Synonyms
Crenolanib; 670220-88-9; Crenolanib (CP-868596); ARO-002; UNII-LQF7I567TQ; LQF7I567TQ; CP-868596 (Crenolanib); CP-868,596; [1-[2-[5-(3-Methyloxetan-3-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]amine; 1-(2-(5-((3-Methyloxetan-3-yl)methoxy)-1H-benzo-[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine; CP868569; 1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8-quinolyl]-4-piperidinamine; J-502712; 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
Indication
Disease Entry ICD 11 Status REF
Gastrointestinal cancer 2C11 Phase 3 [1]
Gastrointestinal stromal tumour 2B5B Phase 3 [2]
Acute myelogenous leukaemia 2A41 Phase 2 [3]
Acute myeloid leukaemia 2A60 Phase 2 [2]
Malignant glioma 2A00.0 Phase 1 [3]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H29N5O2
IUPAC Name
1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
Canonical SMILES
CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4
InChI
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
InChIKey
DYNHJHQFHQTFTP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10366136
ChEBI ID
CHEBI:145365
CAS Number
670220-88-9
DrugBank ID
DB11832
TTD ID
D0J1GR
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-derived growth factor receptor alpha (PDGFRA) TT8FYO9 PGFRA_HUMAN Modulator [4]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Gastrointestinal cancer
ICD Disease Classification 2C11
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-derived growth factor receptor alpha (PDGFRA) DTT PDGFRA 3.46E-01 -0.23 -1.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 7882).
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 The FLT3 and PDGFR inhibitor crenolanib is a substrate of the multidrug resistance protein ABCB1 but does not inhibit transport function at pharmacologically relevant concentrations.Invest New Drugs.2015 Apr;33(2):300-9.