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Crelosidenib (gentisate)

CAT: 0804-HY-131312ASize: 1 EachDry Ice: NoHazardous: No
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Crelosidenib (gentisate) is a potent, selective and orally active mutant isocitrate dehydrogenase (IDH) inhibitor with IC50 of 6.27 nM, 3.71 nM, 36.9 nM and 11.5 nM for IDH1 R132H, IDH1 R132C, IDH2 R140Q and IDH2 R172K mutant enzymes, respectively. Crelosidenib (gentisate) is less active at inhibiting the IDH wild-type enzymes[1].
CAS Number
2759438-85-0
Product Name Alternative
LY3410738 (gentisate) ; Mutant IDH1-IN-6 (gentisate)
UNSPSC
12352005
Target
Isocitrate Dehydrogenase (IDH)
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Smiles
OC(C1=C(C=CC(O)=C1)O)=O.O=C2OCC3=CN=C(N=C3N2CC)N[C@@H](C)C(C=C4)=CC=C4[C@@H](N5CCN(CC5)C(C=C)=O)CC6CC6.OC(C7=C(C=CC(O)=C7)O)=O
Molecular Formula
C42H48N6O11
Molecular Weight
812.86
References & Citations
[1]Renato Alejandro BAUER, et al. 7-phenylethylamino-4h-pyrimido[4,5-d][1,3]oxazin-2-one compounds as mutant idh1 and idh2 inhibitors. WO2018111707A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
IDH1; IDH2

Chemical Information

Crelosidenib Gentisate
CAS Number2759438-85-0
PubChem CID169490794
IUPAC Name7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one;bis(2,5-dihydroxybenzoic acid)
Molecular FormulaC42H48N6O11
Molecular Weight812.9
Topological Polar Surface Area246
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Heavy Atom Count59
Formal Charge0
Complexity962
SMILES
CCN1C2=NC(=NC=C2COC1=O)N[C@@H](C)C3=CC=C(C=C3)[C@H](CC4CC4)N5CCN(CC5)C(=O)C=C.C1=CC(=C(C=C1O)C(=O)O)O.C1=CC(=C(C=C1O)C(=O)O)O
InChI
InChI=1S/C28H36N6O3.2C7H6O4/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27;2*8-4-1-2-6(9)5(3-4)7(10)11/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31);2*1-3,8-9H,(H,10,11)/t19-,24-;;/m0../s1
InChIKey
XQWBGFYMSJJBDD-JVVPNVHDSA-N
Chemical Structure
2D Structure
2D structure of Crelosidenib Gentisate
CAS: 2759438-85-0
CID: 169490794
Formula: C42H48N6O11
MW: 812.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight812.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Exact Mass812.33810637
Monoisotopic Mass812.33810637
Topological Polar Surface Area246 Ų
Heavy Atom Count59
Formal Charge0
Complexity962
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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