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CP-100356 hydrochloride

CAT: 0957-E5985-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E5985-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CP-100356 hydrochloride is an orally active dual inhibitor of MDR1 (P-gp) and BCRP, with IC50 of ∼0.5 μM for MDR1-mediated calcein-AM transport inhibition and ∼1.5 μM for BCRP-mediated prazosin transport inhibition. It is also a weak inhibitor of OATP1B1 (IC50 ∼ 66 μM) .
CAS Number
142715-48-8
Target
BCRP
Activity
Transmembrane Transporters
Molecular Formula
C31H36N4O6.ClH

Chemical Information

CP-100356 Hydrochloride
CAS Number142715-48-8
PubChem CID71312025
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-2-amine;hydrochloride
Molecular FormulaC31H37ClN4O6
Molecular Weight597.1
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity796
SMILES
COC1=C(C=C(C=C1)CCNC2=NC3=CC(=C(C=C3C(=N2)N4CCC5=CC(=C(C=C5C4)OC)OC)OC)OC)OC.Cl
InChI
InChI=1S/C31H36N4O6.ClH/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-31-33-23-17-29(41-6)28(40-5)16-22(23)30(34-31)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35;/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34);1H
InChIKey
WWCHXVYTCMPAMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CP-100356 Hydrochloride
CAS: 142715-48-8
CID: 71312025
Formula: C31H37ClN4O6
MW: 597.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass596.2401626
Monoisotopic Mass596.2401626
Topological Polar Surface Area96.4 Ų
Heavy Atom Count42
Formal Charge0
Complexity796
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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