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Crenolanib

CAT: 0926-FC29756-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FC29756-01Size:5 mg
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CAS Number
670220-88-9
Synonyms
CP 868596
MDL Number
MFCD21609260
Smiles
CC1 (COC1) COC2=CC3=C (C=C2) N (C=N3) C4=NC5=C (C=CC=C5N6CCC (CC6) N) C=C4
Molecular Formula
C26H29N5O2
Molecular Weight
443.54 g/mol
Controlled
No

Chemical Information

Crenolanib

Crenolanib is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer. It is a member of benzimidazoles, a member of quinolines, an aromatic ether, a member of oxetanes, an aminopiperidine and a tertiary amino compound.

CAS Number670220-88-9
PubChem CID10366136
IUPAC Name1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
Molecular FormulaC26H29N5O2
Molecular Weight443.5
XLogP3.7
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity667
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
Chemical Structure
2D Structure
2D structure of Crenolanib
CAS: 670220-88-9
CID: 10366136
Formula: C26H29N5O2
MW: 443.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass443.23212518
Monoisotopic Mass443.23212518
Topological Polar Surface Area78.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
007102Crenolanib

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